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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

ChemBase ID: 320505
Molecular Formular: C21H17N3O2
Molecular Mass: 343.37858
Monoisotopic Mass: 343.1320768
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

Cite this record

CBID:320505 http://www.chembase.cn/molecule-320505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
IUPAC Traditional name
1-phenyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
Synonyms
1-phenyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.95815  H Acceptors
H Donor LogD (pH = 5.5) 3.1829407 
LogD (pH = 7.4) 3.1829617  Log P 3.1829631 
Molar Refractivity 100.4879 cm3 Polarizability 38.09419 Å3
Polar Surface Area 56.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.43  LOG S -4.64 
Polar Surface Area 56.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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