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3-methoxy-N-[1-(7-{[4-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
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ChemBase ID:
460214
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Molecular Formular:
C23H34N6O2
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Molecular Mass:
426.55506
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Monoisotopic Mass:
426.27432436
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(CC2)Cc1ccc(N2CCCC2)cc1)C(NC(=O)CCOC)C
Canonical SMILES:
COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N1CCCC1)C
InChI:
InChI=1S/C23H34N6O2/c1-18(24-22(30)10-16-31-2)23-26-25-21-9-13-27(14-15-29(21)23)17-19-5-7-20(8-6-19)28-11-3-4-12-28/h5-8,18H,3-4,9-17H2,1-2H3,(H,24,30)
InChIKey:
PKCOZYASWUNTKN-UHFFFAOYSA-N
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Cite this record
CBID:460214 http://www.chembase.cn/molecule-460214.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-methoxy-N-[1-(7-{[4-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
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IUPAC Traditional name
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3-methoxy-N-[1-(7-{[4-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
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Synonyms
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3-methoxy-N-(1-{7-[4-(1-pyrrolidinyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)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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13.077279
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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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LogD (pH = 5.5)
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-1.4825681
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LogD (pH = 7.4)
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0.37709638
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Log P
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1.0858026
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Molar Refractivity
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124.1989 cm3
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Polarizability
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46.431725 Å3
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Polar Surface Area
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75.52 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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0.68
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LOG S
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-3.85
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Polar Surface Area
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75.52 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent