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N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
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ChemBase ID:
470349
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Molecular Formular:
C25H34N6O
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Molecular Mass:
434.57706
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Monoisotopic Mass:
434.27940974
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CNC(=O)CCc1cnccc1
Canonical SMILES:
O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)CC1=CC[C@H](CC1)C(=C)C
InChI:
InChI=1S/C25H34N6O/c1-19(2)22-8-5-21(6-9-22)18-30-13-11-23-28-29-24(31(23)15-14-30)17-27-25(32)10-7-20-4-3-12-26-16-20/h3-5,12,16,22H,1,6-11,13-15,17-18H2,2H3,(H,27,32)/t22-/m1/s1
InChIKey:
JECUGBAILXDTPT-JOCHJYFZSA-N
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Cite this record
CBID:470349 http://www.chembase.cn/molecule-470349.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
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IUPAC Traditional name
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N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
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Synonyms
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N-[(7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(3-pyridinyl)propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.26431
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.7927226
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LogD (pH = 7.4)
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1.058133
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Log P
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1.7346873
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Molar Refractivity
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129.1297 cm3
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Polarizability
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48.739964 Å3
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Polar Surface Area
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75.94 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.57
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LOG S
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-4.58
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Polar Surface Area
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75.94 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent