4-[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 535492
• Molecular Formular: C20H16N6O
• Molecular Mass: 356.38064
• Monoisotopic Mass: 356.13855916
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)C1c2c(NC(=O)C1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H16N6O/c27-18-10-15(16-11-22-24-20(16)23-18)17-12-26(14-4-2-1-3-5-14)25-19(17)13-6-8-21-9-7-13/h1-9,11-12,15H,10H2,(H2,22,23,24,27)
• InChIKey: FYSRBYOUHMBTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.50906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7292202
• LogD (pH = 7.4): 2.7371702
• Log P: 2.7373052
• Molar Refractivity: 103.7994 cm^3
• Polarizability: 39.859177 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.56
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3