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

• ChemBase编号: 844122
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: c1(nc(c[nH]1)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C12H15N3OS/c1-8-7-14-11(15-8)12(16)13-6-5-10-4-3-9(2)17-10/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: NXPBRMKOWHIXDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.284334
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0079799
• LogD (pH = 7.4): 2.0098045
• Log P: 2.0098836
• 摩尔折射率: 68.4808 cm^3
• 极化性: 25.46807 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: 2.15
• LOG S: -2.85
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4