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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

ChemBase ID: 320127
Molecular Formular: C19H21N5O2
Molecular Mass: 351.40234
Monoisotopic Mass: 351.16952494
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

Cite this record

CBID:320127 http://www.chembase.cn/molecule-320127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
IUPAC Traditional name
5-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
Synonyms
5-[2-(1H-pyrazol-1-ylmethyl)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.1634586  H Acceptors
H Donor LogD (pH = 5.5) -0.651546 
LogD (pH = 7.4) -0.9023386  Log P -0.6516613 
Molar Refractivity 121.2908 cm3 Polarizability 37.15894 Å3
Polar Surface Area 76.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.03  LOG S -3.5 
Polar Surface Area 76.18 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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