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

• ChemBase ID: 849711
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)C1CC(=O)Nc2c1c(nn2C)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-23-19-17(18(22-23)12-6-4-3-5-7-12)14(10-15(24)21-19)13-8-9-16(25-2)20-11-13/h3-9,11,14H,10H2,1-2H3,(H,21,24)
• InChIKey: WDTPRHCGNUQTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.199091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7060769
• LogD (pH = 7.4): 2.706773
• Log P: 2.7067826
• Molar Refractivity: 106.3702 cm^3
• Polarizability: 37.052288 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.03
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3