5-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 595488
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(c(c([nH]c1C)C(=O)NCCc1nc[nH]c1)C)C(=O)O
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)O)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H16N4O3/c1-7-10(13(19)20)8(2)17-11(7)12(18)15-4-3-9-5-14-6-16-9/h5-6,17H,3-4H2,1-2H3,(H,14,16)(H,15,18)(H,19,20)
• InChIKey: CUOUXUFSOCYZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1533813
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.9752617
• LogD (pH = 7.4): -1.8300279
• Log P: -0.94758725
• 摩尔折射率: 73.8611 cm^3
• 极化性: 26.913754 Å^3
• 极化表面积: 110.87 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: 4
• Log P: 0.8
• LOG S: -1.9
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 5