5-{ethyl[2-(4-methylbenzenesulfonyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 670148
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]cnc1C(=O)O)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O5S/c1-3-19(15(20)13-14(16(21)22)18-10-17-13)8-9-25(23,24)12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: DKGULSUDPYYJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{ethyl[2-(4-methylbenzenesulfonyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{ethyl[2-(4-methylbenzenesulfonyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-[(ethyl{2-[(4-methylphenyl)sulfonyl]ethyl}amino)carbonyl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3273675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9337794
• LogD (pH = 7.4): -2.3334093
• Log P: 0.3781517
• 摩尔折射率: 92.0321 cm^3
• 极化性: 35.306343 Å^3
• 极化表面积: 120.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.62
• 极化表面积: 120.43 Å^2
• 可自由旋转的化学键: 7