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

• ChemBase编号: 591439
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(c(nn1C1CCCCC1)C)C(CC(=O)N2)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)C1CC(=O)Nc2c1c(C)nn2C1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-12-18-15(13-8-9-17(25-2)20-11-13)10-16(24)21-19(18)23(22-12)14-6-4-3-5-7-14/h8-9,11,14-15H,3-7,10H2,1-2H3,(H,21,24)
• InChIKey: JNAZEOAXYRGYAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.603282
• LogD (pH = 7.4): 2.6043334
• Log P: 2.6043475
• 摩尔折射率: 107.2117 cm^3
• 极化性: 36.35338 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: 3.0
• LOG S: -4.24
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3