methyl 6-[1-(cyclohexylmethyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate

• ChemBase编号: 728483
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(C(c3nc(C(=O)OC)ccc3)CC(=O)N2)cnn1CC1CCCCC1
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1cnn2CC1CCCCC1
• InChI: InChI=1S/C20H24N4O3/c1-27-20(26)17-9-5-8-16(22-17)14-10-18(25)23-19-15(14)11-21-24(19)12-13-6-3-2-4-7-13/h5,8-9,11,13-14H,2-4,6-7,10,12H2,1H3,(H,23,25)
• InChIKey: DRUHQGGNNFPOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[1-(cyclohexylmethyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[1-(cyclohexylmethyl)-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate
• 别名: methyl 6-[1-(cyclohexylmethyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.24749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.670344
• LogD (pH = 7.4): 2.6704128
• Log P: 2.6704142
• 摩尔折射率: 111.8297 cm^3
• 极化性: 38.35869 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5