2-(2-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 386066
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC1(O)CCCCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H23ClN4O2/c1-26-18(15-7-3-4-8-16(15)22)25-17-11-14(12-23-19(17)26)20(27)24-13-21(28)9-5-2-6-10-21/h3-4,7-8,11-12,28H,2,5-6,9-10,13H2,1H3,(H,24,27)
• InChIKey: RCPHBKPAACYCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.089334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3689804
• LogD (pH = 7.4): 3.3690374
• Log P: 3.369038
• 摩尔折射率: 118.7385 cm^3
• 极化性: 42.616096 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -5.21
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4