5-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 566679
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)c1[nH]cnc1C(=O)O)CC
• InChI: InChI=1S/C11H17N3O4/c1-2-14(5-3-4-6-15)10(16)8-9(11(17)18)13-7-12-8/h7,15H,2-6H2,1H3,(H,12,13)(H,17,18)
• InChIKey: WXDUWZBSZKOICS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3277888
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3541634
• LogD (pH = 7.4): -3.7543054
• Log P: -1.0426829
• 摩尔折射率: 65.1972 cm^3
• 极化性: 24.136988 Å^3
• 极化表面积: 106.52 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: 5
• 质子供体: 3
• Log P: -0.52
• LOG S: -1.93
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 7