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

• ChemBase编号: 607053
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: c12c(NC(=O)CC1c1c(ccc(c1)OC)O)n[nH]c2
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c[nH]n2)O
• InChI: InChI=1S/C13H13N3O3/c1-19-7-2-3-11(17)9(4-7)8-5-12(18)15-13-10(8)6-14-16-13/h2-4,6,8,17H,5H2,1H3,(H2,14,15,16,18)
• InChIKey: PSULAODLKGSNSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.690009
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3748056
• LogD (pH = 7.4): 1.372639
• Log P: 1.3748468
• 摩尔折射率: 71.2745 cm^3
• 极化性: 25.884314 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.97
• LOG S: -1.34
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2