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

• ChemBase编号: 739778
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CC1CC1)CCC1=CCCCC1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C17H23N3O3/c21-16(14-15(17(22)23)19-11-18-14)20(10-13-6-7-13)9-8-12-4-2-1-3-5-12/h4,11,13H,1-3,5-10H2,(H,18,19)(H,22,23)
• InChIKey: BSYBRBPOXAVHOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3275049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25767952
• LogD (pH = 7.4): -1.1421074
• Log P: 1.56947
• 摩尔折射率: 87.8613 cm^3
• 极化性: 32.759266 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.97
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7