4-(2-hydroxy-5-methoxyphenyl)-1-methyl-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 464407
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c(nn2C)c1ccccc1)O
• InChI: InChI=1S/C20H19N3O3/c1-23-20-18(19(22-23)12-6-4-3-5-7-12)15(11-17(25)21-20)14-10-13(26-2)8-9-16(14)24/h3-10,15,24H,11H2,1-2H3,(H,21,25)
• InChIKey: HUFVYSPOZKZCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-5-methoxyphenyl)-1-methyl-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-hydroxy-5-methoxyphenyl)-1-methyl-3-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2-hydroxy-5-methoxyphenyl)-1-methyl-3-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.696289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0263457
• LogD (pH = 7.4): 3.0242538
• Log P: 3.026432
• 摩尔折射率: 110.1945 cm^3
• 极化性: 38.54883 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.48
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3