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

• ChemBase编号: 444131
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(NC(=O)CC1c1cn(nc1)C=C)[nH]nc2c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1C(CC(=O)N2)c1cnn(c1)C=C
• InChI: InChI=1S/C18H17N5O2/c1-3-23-10-12(9-19-23)14-8-15(24)20-18-16(14)17(21-22-18)11-4-6-13(25-2)7-5-11/h3-7,9-10,14H,1,8H2,2H3,(H2,20,21,22,24)
• InChIKey: ZTZASTZHJYWAEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.859469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1387203
• LogD (pH = 7.4): 2.1387072
• Log P: 2.1388557
• 摩尔折射率: 105.5932 cm^3
• 极化性: 36.504208 Å^3
• 极化表面积: 84.83 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: 2.22
• LOG S: -3.54
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4