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

• ChemBase编号: 849097
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(nn(c1C)Cc1ccccc1)NC(=O)CC2c1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c(C)n(n2)Cc1ccccc1)O
• InChI: InChI=1S/C21H21N3O3/c1-13-20-17(16-10-15(27-2)8-9-18(16)25)11-19(26)22-21(20)23-24(13)12-14-6-4-3-5-7-14/h3-10,17,25H,11-12H2,1-2H3,(H,22,23,26)
• InChIKey: GXTKTTYFNZYGHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.689817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4225047
• LogD (pH = 7.4): 3.4203484
• Log P: 3.4225574
• 摩尔折射率: 116.2528 cm^3
• 极化性: 38.959118 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.53
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4