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

• ChemBase编号: 746630
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c12c(NC(=O)CC2c2cnc(cc2)OC)[nH]nc1C(C)(C)C
• Canonical SMILES: COc1ccc(cn1)C1CC(=O)Nc2c1c(n[nH]2)C(C)(C)C
• InChI: InChI=1S/C16H20N4O2/c1-16(2,3)14-13-10(7-11(21)18-15(13)20-19-14)9-5-6-12(22-4)17-8-9/h5-6,8,10H,7H2,1-4H3,(H2,18,19,20,21)
• InChIKey: MQTHRKOMVDKAER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.324614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4799702
• LogD (pH = 7.4): 2.4808748
• Log P: 2.4809372
• 摩尔折射率: 84.6839 cm^3
• 极化性: 31.642015 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.65
• LOG S: -3.66
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3