5-methyl-2-phenyl-N-[1-(thiophen-2-yl)ethyl]-1H-imidazole-4-carboxamide

• ChemBase编号: 414997
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NC(c1cccs1)C
• InChI: InChI=1S/C17H17N3OS/c1-11(14-9-6-10-22-14)19-17(21)15-12(2)18-16(20-15)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,18,20)(H,19,21)
• InChIKey: IOEMZGKPXPQQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-N-[1-(thiophen-2-yl)ethyl]-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-2-phenyl-N-[1-(thiophen-2-yl)ethyl]-1H-imidazole-4-carboxamide
• 别名: 5-methyl-2-phenyl-N-[1-(2-thienyl)ethyl]-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.605047
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5868921
• LogD (pH = 7.4): 3.590756
• Log P: 3.5932035
• 摩尔折射率: 98.7885 cm^3
• 极化性: 33.935947 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.97
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4