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

• ChemBase编号: 783733
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(NC(=O)CC2c2cc(c(cc2)O)C)[nH]nc1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1C(CC(=O)N2)c1ccc(c(c1)C)O
• InChI: InChI=1S/C20H19N3O3/c1-11-8-12(6-7-16(11)24)15-10-17(25)21-20-18(15)19(22-23-20)13-4-3-5-14(9-13)26-2/h3-9,15,24H,10H2,1-2H3,(H2,21,22,23,25)
• InChIKey: XCNUCTNYKYQMLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.755838
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4160829
• LogD (pH = 7.4): 3.4142833
• Log P: 3.4161775
• 摩尔折射率: 100.0197 cm^3
• 极化性: 38.555183 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 3.58
• LOG S: -3.85
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3