2-(4-chlorophenyl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 567142
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: n1(c2c(CNC(=O)Cc3ccc(Cl)cc3)cccn2)cncc1
• Canonical SMILES: O=C(Cc1ccc(cc1)Cl)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C17H15ClN4O/c18-15-5-3-13(4-6-15)10-16(23)21-11-14-2-1-7-20-17(14)22-9-8-19-12-22/h1-9,12H,10-11H2,(H,21,23)
• InChIKey: GXAFYKDQXZCVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-chlorophenyl)-N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.487367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0451744
• LogD (pH = 7.4): 2.4723246
• Log P: 2.4961948
• 摩尔折射率: 99.6069 cm^3
• 极化性: 34.03642 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.54
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5