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

• ChemBase编号: 682415
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: c1(c(C(=O)NCCN2CCCC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCCN1CCCC1
• InChI: InChI=1S/C11H16N4O3/c16-10(8-9(11(17)18)14-7-13-8)12-3-6-15-4-1-2-5-15/h7H,1-6H2,(H,12,16)(H,13,14)(H,17,18)
• InChIKey: PWECKPMSPYZAIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.164757
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.418569
• LogD (pH = 7.4): -3.4489534
• Log P: -3.4129007
• 摩尔折射率: 65.3097 cm^3
• 极化性: 24.27723 Å^3
• 极化表面积: 98.32 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: 3
• Log P: -0.2
• LOG S: -2.18
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5