3-methyl-4-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 513223
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c12c(C(c3cc(c(c(c3)OC)OC)OC)CC(=O)N1)c(n[nH]2)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)Nc2c1c(C)n[nH]2
• InChI: InChI=1S/C16H19N3O4/c1-8-14-10(7-13(20)17-16(14)19-18-8)9-5-11(21-2)15(23-4)12(6-9)22-3/h5-6,10H,7H2,1-4H3,(H2,17,18,19,20)
• InChIKey: BSSFDLZPSNGSSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.97736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98860925
• LogD (pH = 7.4): 0.9892537
• Log P: 0.9892733
• 摩尔折射率: 85.7513 cm^3
• 极化性: 32.087402 Å^3
• 极化表面积: 85.47 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.63
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 4