5-[cyclohexyl(pyridin-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 720233
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C17H20N4O3/c22-16(14-15(17(23)24)20-11-19-14)21(13-6-2-1-3-7-13)10-12-5-4-8-18-9-12/h4-5,8-9,11,13H,1-3,6-7,10H2,(H,19,20)(H,23,24)
• InChIKey: SAJSFULIUBUODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[cyclohexyl(pyridin-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[cyclohexyl(pyridin-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[cyclohexyl(pyridin-3-ylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.32317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16387382
• LogD (pH = 7.4): -1.5549266
• Log P: 0.34573236
• 摩尔折射率: 88.1162 cm^3
• 极化性: 33.226334 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: 1.41
• LOG S: -1.5
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5