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5-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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ChemBase ID:
470484
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Molecular Formular:
C19H27N5O
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Molecular Mass:
341.45058
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Monoisotopic Mass:
341.22156051
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SMILES and InChIs
SMILES:
c1(nn2c(c1)CN(CC2)CCC(C)(C)C)C(=O)NCc1ncccc1
Canonical SMILES:
O=C(c1nn2c(c1)CN(CC2)CCC(C)(C)C)NCc1ccccn1
InChI:
InChI=1S/C19H27N5O/c1-19(2,3)7-9-23-10-11-24-16(14-23)12-17(22-24)18(25)21-13-15-6-4-5-8-20-15/h4-6,8,12H,7,9-11,13-14H2,1-3H3,(H,21,25)
InChIKey:
PJAULXRFSCQQCI-UHFFFAOYSA-N
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Cite this record
CBID:470484 http://www.chembase.cn/molecule-470484.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
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Synonyms
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5-(3,3-dimethylbutyl)-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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13.902687
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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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0.5708408
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LogD (pH = 7.4)
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1.9182458
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Log P
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2.0503833
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Molar Refractivity
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109.8465 cm3
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Polarizability
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37.800518 Å3
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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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Log P
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2.23
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LOG S
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-2.29
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent