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

• ChemBase编号: 754611
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12c(NC(=O)CC2c2c(ccc(c2)OC)O)[nH]nc1c1ncccc1
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c(n[nH]2)c1ccccn1)O
• InChI: InChI=1S/C18H16N4O3/c1-25-10-5-6-14(23)11(8-10)12-9-15(24)20-18-16(12)17(21-22-18)13-4-2-3-7-19-13/h2-8,12,23H,9H2,1H3,(H2,20,21,22,24)
• InChIKey: CEVSVJZAIZALMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.572296
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.070557
• LogD (pH = 7.4): 2.0432115
• Log P: 2.0709338
• 摩尔折射率: 92.4496 cm^3
• 极化性: 35.900978 Å^3
• 极化表面积: 100.13 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: 5
• 质子供体: 3
• Log P: 2.0
• LOG S: -2.78
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 3