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5-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
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ChemBase ID:
320127
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Molecular Formular:
C19H21N5O2
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Molecular Mass:
351.40234
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Monoisotopic Mass:
351.16952494
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SMILES and InChIs
SMILES:
c1(nn2c(c1)CN(Cc1c(Cn3nccc3)cccc1)CCC2)C(=O)O
Canonical SMILES:
OC(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1Cn1cccn1
InChI:
InChI=1S/C19H21N5O2/c25-19(26)18-11-17-14-22(8-4-10-24(17)21-18)12-15-5-1-2-6-16(15)13-23-9-3-7-20-23/h1-3,5-7,9,11H,4,8,10,12-14H2,(H,25,26)
InChIKey:
RBCHFRMXFVUVKD-UHFFFAOYSA-N
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Cite this record
CBID:320127 http://www.chembase.cn/molecule-320127.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
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IUPAC Traditional name
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5-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
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Synonyms
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5-[2-(1H-pyrazol-1-ylmethyl)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
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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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3.1634586
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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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-0.651546
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LogD (pH = 7.4)
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-0.9023386
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Log P
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-0.6516613
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Molar Refractivity
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121.2908 cm3
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Polarizability
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37.15894 Å3
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Polar Surface Area
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76.18 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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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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Log P
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2.03
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LOG S
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-3.5
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Polar Surface Area
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76.18 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent