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

• ChemBase编号: 396226
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(c(nn1c1ccc(cc1)C)C)C(c1c(ccc(c1)OC)O)CC(=O)N2
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c(C)nn2c1ccc(cc1)C)O
• InChI: InChI=1S/C21H21N3O3/c1-12-4-6-14(7-5-12)24-21-20(13(2)23-24)17(11-19(26)22-21)16-10-15(27-3)8-9-18(16)25/h4-10,17,25H,11H2,1-3H3,(H,22,26)
• InChIKey: YVQFGLYGANONHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2958887
• LogD (pH = 7.4): 3.2939267
• Log P: 3.2961063
• 摩尔折射率: 104.5213 cm^3
• 极化性: 39.630993 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
• Acid pKa: 9.696306

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.1
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3