2-[3-(4-methoxyphenyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile

• ChemBase ID: 559073
• Molecular Formular: C20H16N4O2
• Molecular Mass: 344.36664
• Monoisotopic Mass: 344.12732577
• SMILES: c12c(NC(=O)CC2c2c(C#N)cccc2)[nH]nc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1C(CC(=O)N2)c1ccccc1C#N
• InChI: InChI=1S/C20H16N4O2/c1-26-14-8-6-12(7-9-14)19-18-16(10-17(25)22-20(18)24-23-19)15-5-3-2-4-13(15)11-21/h2-9,16H,10H2,1H3,(H2,22,23,24,25)
• InChIKey: ZFUMMTNFKBAOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.859987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0623243
• LogD (pH = 7.4): 3.0622694
• Log P: 3.0624175
• Molar Refractivity: 98.7192 cm^3
• Polarizability: 38.01522 Å^3
• Polar Surface Area: 90.8 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: 3.37
• LOG S: -4.85
• Polar Surface Area: 90.8 Å^2
• Rotatable Bonds: 3