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

• ChemBase编号: 753006
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C1CCC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C17H18ClN3O/c18-13-6-4-11(5-7-13)16-19-14-8-9-21(10-15(14)20-16)17(22)12-2-1-3-12/h4-7,12H,1-3,8-10H2,(H,19,20)
• InChIKey: LIOLSNAGWWOQTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.736883
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.453521
• LogD (pH = 7.4): 2.6848896
• Log P: 2.6889067
• 摩尔折射率: 96.5086 cm^3
• 极化性: 33.74973 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.72
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2