1-(2-cyclohexylethyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 400112
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCCCn1cncc1
• InChI: InChI=1S/C17H26N6O/c24-17(19-8-4-10-22-12-9-18-14-22)16-13-23(21-20-16)11-7-15-5-2-1-3-6-15/h9,12-15H,1-8,10-11H2,(H,19,24)
• InChIKey: CQLMMGIFIMICSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[3-(imidazol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.731819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3953451
• LogD (pH = 7.4): 1.8594983
• Log P: 1.9281815
• 摩尔折射率: 104.1504 cm^3
• 极化性: 34.980335 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.07
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8