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N-(1-{7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
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ChemBase ID:
320801
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Molecular Formular:
C25H29N5O2
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Molecular Mass:
431.53006
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Monoisotopic Mass:
431.23212519
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)C(NC(=O)C1CC1)C
Canonical SMILES:
O=C(C1CC1)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1)C
InChI:
InChI=1S/C25H29N5O2/c1-18(26-25(31)20-10-11-20)24-28-27-23-12-13-29(14-15-30(23)24)17-19-6-5-9-22(16-19)32-21-7-3-2-4-8-21/h2-9,16,18,20H,10-15,17H2,1H3,(H,26,31)
InChIKey:
QHFDSGIEBYSPAJ-UHFFFAOYSA-N
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Cite this record
CBID:320801 http://www.chembase.cn/molecule-320801.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-{7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
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IUPAC Traditional name
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N-(1-{7-[(3-phenoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclopropanecarboxamide
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Synonyms
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N-{1-[7-(3-phenoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclopropanecarboxamide
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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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12.88465
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.4101064
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LogD (pH = 7.4)
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2.1618257
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Log P
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2.7891536
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Molar Refractivity
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124.7165 cm3
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Polarizability
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47.554337 Å3
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Polar Surface Area
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72.28 Å2
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Rotatable Bonds
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7
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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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2.16
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LOG S
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-4.67
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Polar Surface Area
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72.28 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