5-({[1-(4-methoxyphenyl)cyclopentyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 766316
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)[nH]cn1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-25-13-6-4-12(5-7-13)18(8-2-3-9-18)10-19-16(22)14-15(17(23)24)21-11-20-14/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: RHNDMXUPRRYDOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.336348
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2029183
• LogD (pH = 7.4): -1.2084588
• Log P: 1.5050839
• 摩尔折射率: 91.8499 cm^3
• 极化性: 34.803017 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.98
• LOG S: -4.25
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 6