5-({2-[ethyl(3-methylphenyl)amino]ethyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 766622
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(C(=O)NCCN(c2cc(ccc2)C)CC)[nH]cn1)C(=O)O
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-3-20(12-6-4-5-11(2)9-12)8-7-17-15(21)13-14(16(22)23)19-10-18-13/h4-6,9-10H,3,7-8H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: WZRPPBRHOZVGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[ethyl(3-methylphenyl)amino]ethyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({2-[ethyl(3-methylphenyl)amino]ethyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• 别名: 5-[({2-[ethyl(3-methylphenyl)amino]ethyl}amino)carbonyl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3354526
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.1556229
• LogD (pH = 7.4): -1.4458529
• Log P: 0.10085937
• 摩尔折射率: 88.057 cm^3
• 极化性: 32.229897 Å^3
• 极化表面积: 98.32 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: 2.59
• LOG S: -3.72
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7