N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 539680
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: c1(C(=O)NC(c2ccc(cc2)Cl)c2ccncc2)c(nc[nH]1)C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H15ClN4O/c1-11-15(21-10-20-11)17(23)22-16(13-6-8-19-9-7-13)12-2-4-14(18)5-3-12/h2-10,16H,1H3,(H,20,21)(H,22,23)
• InChIKey: MWPRZCUDOIHTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.945663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6355132
• LogD (pH = 7.4): 1.8718382
• Log P: 1.875549
• 摩尔折射率: 89.0002 cm^3
• 极化性: 33.743416 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -2.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4