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

• ChemBase编号: 501070
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(c(nn1c1ccc(cc1)C)C)C(CC(=O)N2)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)C1CC(=O)Nc2c1c(C)nn2c1ccc(cc1)C
• InChI: InChI=1S/C20H20N4O2/c1-12-4-7-15(8-5-12)24-20-19(13(2)23-24)16(10-17(25)22-20)14-6-9-18(26-3)21-11-14/h4-9,11,16H,10H2,1-3H3,(H,22,25)
• InChIKey: QRIDSNGFFZLZKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9756196
• LogD (pH = 7.4): 2.9764452
• Log P: 2.9764569
• 摩尔折射率: 100.697 cm^3
• 极化性: 38.133152 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.65
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3