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

• ChemBase编号: 435396
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c(c(nn1CCCC)C)C(CC(=O)N2)C1CCNCC1
• Canonical SMILES: CCCCn1nc(c2c1NC(=O)CC2C1CCNCC1)C
• InChI: InChI=1S/C16H26N4O/c1-3-4-9-20-16-15(11(2)19-20)13(10-14(21)18-16)12-5-7-17-8-6-12/h12-13,17H,3-10H2,1-2H3,(H,18,21)
• InChIKey: PPZUTPUCFZYOGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.29695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8643198
• LogD (pH = 7.4): -1.4063791
• Log P: 1.3677018
• 摩尔折射率: 95.7361 cm^3
• 极化性: 32.181232 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.66
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4