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1-phenyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
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ChemBase ID:
320505
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Molecular Formular:
C21H17N3O2
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Molecular Mass:
343.37858
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Monoisotopic Mass:
343.1320768
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SMILES and InChIs
SMILES:
c12c(C(c3c(OCC#C)cccc3)CC(=O)N2)cnn1c1ccccc1
Canonical SMILES:
C#CCOc1ccccc1C1CC(=O)Nc2c1cnn2c1ccccc1
InChI:
InChI=1S/C21H17N3O2/c1-2-12-26-19-11-7-6-10-16(19)17-13-20(25)23-21-18(17)14-22-24(21)15-8-4-3-5-9-15/h1,3-11,14,17H,12-13H2,(H,23,25)
InChIKey:
NJTJEZJBEPIZJZ-UHFFFAOYSA-N
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Cite this record
CBID:320505 http://www.chembase.cn/molecule-320505.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-phenyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
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IUPAC Traditional name
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1-phenyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
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Synonyms
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1-phenyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-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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12.95815
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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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3.1829407
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LogD (pH = 7.4)
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3.1829617
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Log P
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3.1829631
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Molar Refractivity
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100.4879 cm3
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Polarizability
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38.09419 Å3
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Polar Surface Area
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56.15 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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3
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H Donor
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1
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Log P
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3.43
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LOG S
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-4.64
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Polar Surface Area
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56.15 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