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

• ChemBase编号: 654063
• 分子式: C13H14N4O3
• 平均质量: 274.27526
• 单一同位素质量: 274.10659033
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]cnc1C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C13H14N4O3/c1-2-17(7-9-3-5-14-6-4-9)12(18)10-11(13(19)20)16-8-15-10/h3-6,8H,2,7H2,1H3,(H,15,16)(H,19,20)
• InChIKey: AXUUGHWAILICDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3251321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5594834
• LogD (pH = 7.4): -2.9372597
• Log P: -1.2664088
• 摩尔折射率: 71.8506 cm^3
• 极化性: 26.621422 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -1.11
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5