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

• ChemBase编号: 646218
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(c(C(=O)NCCSCc2c(C)cccc2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCCSCc1ccccc1C
• InChI: InChI=1S/C15H17N3O3S/c1-10-4-2-3-5-11(10)8-22-7-6-16-14(19)12-13(15(20)21)18-9-17-12/h2-5,9H,6-8H2,1H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: JZLCDZCLJRVDTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3363664
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10555783
• LogD (pH = 7.4): -1.3058447
• Log P: 1.4077002
• 摩尔折射率: 86.5785 cm^3
• 极化性: 32.306164 Å^3
• 极化表面积: 95.08 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: 4
• 质子供体: 3
• Log P: 2.58
• LOG S: -3.73
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 7