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

• ChemBase编号: 656051
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1[nH]ccc1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H15ClN4O/c18-12-5-3-11(4-6-12)16-20-13-7-9-22(10-15(13)21-16)17(23)14-2-1-8-19-14/h1-6,8,19H,7,9-10H2,(H,20,21)
• InChIKey: AKKBTKHJFAMOSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732532
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0833187
• LogD (pH = 7.4): 2.3145864
• Log P: 2.3186016
• 摩尔折射率: 99.8152 cm^3
• 极化性: 34.205578 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 0.54
• LOG S: -2.04
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2