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

• ChemBase编号: 841400
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C13H17N3O3/c1-8(9-5-3-2-4-6-9)16-12(17)10-11(13(18)19)15-7-14-10/h5,7-8H,2-4,6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
• InChIKey: NYIZBULYUJRFHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3339598
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.617932
• LogD (pH = 7.4): -2.0263565
• Log P: 0.68687636
• 摩尔折射率: 70.6864 cm^3
• 极化性: 26.150127 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.09
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4