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1-(pentan-3-yl)-4-[(1E)-1-phenylprop-1-en-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
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ChemBase ID:
470636
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Molecular Formular:
C20H25N3O
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Molecular Mass:
323.432
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Monoisotopic Mass:
323.19976244
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SMILES and InChIs
SMILES:
c12c(C(/C(=C/c3ccccc3)/C)CC(=O)N2)cnn1C(CC)CC
Canonical SMILES:
CCC(n1ncc2c1NC(=O)CC2/C(=C/c1ccccc1)/C)CC
InChI:
InChI=1S/C20H25N3O/c1-4-16(5-2)23-20-18(13-21-23)17(12-19(24)22-20)14(3)11-15-9-7-6-8-10-15/h6-11,13,16-17H,4-5,12H2,1-3H3,(H,22,24)/b14-11+
InChIKey:
PLCWTGKIOZCKGB-SDNWHVSQSA-N
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Cite this record
CBID:470636 http://www.chembase.cn/molecule-470636.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(pentan-3-yl)-4-[(1E)-1-phenylprop-1-en-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
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IUPAC Traditional name
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1-(pentan-3-yl)-4-[(1E)-1-phenylprop-1-en-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
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Synonyms
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1-(1-ethylpropyl)-4-[(E)-1-methyl-2-phenylvinyl]-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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13.24078
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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4.1262493
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LogD (pH = 7.4)
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4.1262965
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Log P
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4.1262975
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Molar Refractivity
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109.8022 cm3
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Polarizability
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37.215164 Å3
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Polar Surface Area
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46.92 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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2
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H Donor
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1
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Log P
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4.04
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LOG S
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-5.01
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Polar Surface Area
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46.92 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