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3-tert-butyl-1-methyl-4-(1-phenyl-1H-pyrazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
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ChemBase ID:
410112
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Molecular Formular:
C20H23N5O
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Molecular Mass:
349.42952
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Monoisotopic Mass:
349.19026038
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SMILES and InChIs
SMILES:
c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1n(ncc1)c1ccccc1
Canonical SMILES:
O=C1CC(c2ccnn2c2ccccc2)c2c(N1)n(C)nc2C(C)(C)C
InChI:
InChI=1S/C20H23N5O/c1-20(2,3)18-17-14(12-16(26)22-19(17)24(4)23-18)15-10-11-21-25(15)13-8-6-5-7-9-13/h5-11,14H,12H2,1-4H3,(H,22,26)
InChIKey:
SWAIBEMEVXDIHO-UHFFFAOYSA-N
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Cite this record
CBID:410112 http://www.chembase.cn/molecule-410112.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-tert-butyl-1-methyl-4-(1-phenyl-1H-pyrazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
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IUPAC Traditional name
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3-tert-butyl-1-methyl-4-(2-phenylpyrazol-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
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Synonyms
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3-tert-butyl-1-methyl-4-(1-phenyl-1H-pyrazol-5-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
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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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13.249725
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.3130925
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LogD (pH = 7.4)
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3.3133614
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Log P
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3.3133655
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Molar Refractivity
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113.5963 cm3
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Polarizability
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38.842175 Å3
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Polar Surface Area
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64.74 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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2.8
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LOG S
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-4.14
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Polar Surface Area
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64.74 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent