5-cyclohexyl-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 324161
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C19H25N3O/c1-23-16-9-7-14(8-10-16)19-20-17-11-12-22(13-18(17)21-19)15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3,(H,20,21)
• InChIKey: JPCKNMVLWSEDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexyl-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-cyclohexyl-2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-cyclohexyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.324074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79712725
• LogD (pH = 7.4): 2.6398468
• Log P: 3.275202
• 摩尔折射率: 102.9098 cm^3
• 极化性: 36.50263 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.85
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3