5-[methyl(thiophen-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 563191
• 分子式: C11H11N3O3S
• 平均质量: 265.28834
• 单一同位素质量: 265.05211223
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C(=O)O)Cc1cscc1
• InChI: InChI=1S/C11H11N3O3S/c1-14(4-7-2-3-18-5-7)10(15)8-9(11(16)17)13-6-12-8/h2-3,5-6H,4H2,1H3,(H,12,13)(H,16,17)
• InChIKey: PBRFAIMEMNTKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(thiophen-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[methyl(thiophen-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[methyl(3-thienylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.327229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0933245
• LogD (pH = 7.4): -2.4927807
• Log P: 0.21875384
• 摩尔折射率: 66.3647 cm^3
• 极化性: 24.40107 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.58
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4