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5-(3-methyl-1H-pyrazole-5-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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ChemBase ID:
470262
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Molecular Formular:
C18H19N7O2
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Molecular Mass:
365.38916
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Monoisotopic Mass:
365.16002288
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SMILES and InChIs
SMILES:
c1(C(=O)N2Cc3n(nc(c3)C(=O)NCc3ncccc3)CC2)[nH]nc(c1)C
Canonical SMILES:
Cc1n[nH]c(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
InChI:
InChI=1S/C18H19N7O2/c1-12-8-16(22-21-12)18(27)24-6-7-25-14(11-24)9-15(23-25)17(26)20-10-13-4-2-3-5-19-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,26)(H,21,22)
InChIKey:
HPXDCDIHJKXATD-UHFFFAOYSA-N
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Cite this record
CBID:470262 http://www.chembase.cn/molecule-470262.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(3-methyl-1H-pyrazole-5-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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IUPAC Traditional name
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5-(5-methyl-2H-pyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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Synonyms
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5-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide
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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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9.839815
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.4421095
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LogD (pH = 7.4)
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-0.42572722
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Log P
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-0.42395785
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Molar Refractivity
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110.0473 cm3
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Polarizability
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36.380318 Å3
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Polar Surface Area
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108.8 Å2
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Rotatable Bonds
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4
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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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2
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Log P
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-2.63
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LOG S
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0.37
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Polar Surface Area
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108.8 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent