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

• ChemBase编号: 682959
• 分子式: C13H12ClN3O3
• 平均质量: 293.70568
• 单一同位素质量: 293.05671894
• SMILES: c1(c(C(=O)NCCc2cc(Cl)ccc2)[nH]cn1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C13H12ClN3O3/c14-9-3-1-2-8(6-9)4-5-15-12(18)10-11(13(19)20)17-7-16-10/h1-3,6-7H,4-5H2,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: PUXDFODNQOBRLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3365247
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2037341
• LogD (pH = 7.4): -1.615323
• Log P: 1.0982316
• 摩尔折射率: 73.922 cm^3
• 极化性: 27.579815 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.14
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5