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

• ChemBase编号: 774347
• 分子式: C16H16ClN3O
• 平均质量: 301.77074
• 单一同位素质量: 301.09818983
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C1CC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C16H16ClN3O/c17-12-5-3-10(4-6-12)15-18-13-7-8-20(9-14(13)19-15)16(21)11-1-2-11/h3-6,11H,1-2,7-9H2,(H,18,19)
• InChIKey: DVAHJOFHENRWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-cyclopropanecarbonyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-chlorophenyl)-5-cyclopropanecarbonyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-chlorophenyl)-5-(cyclopropylcarbonyl)-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): 2.0089526
• LogD (pH = 7.4): 2.240321
• Log P: 2.244338
• 摩尔折射率: 91.9076 cm^3
• 极化性: 31.91005 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: 2.04
• LOG S: -3.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2