1-cyclohexyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 731251
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)14-6-4-5-13(11-14)9-10-22-17(26)16-12-25(24-23-16)15-7-2-1-3-8-15/h4-6,11-12,15H,1-3,7-10H2,(H,22,26)
• InChIKey: WJQMBRHYXJSCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1706495
• LogD (pH = 7.4): 4.170632
• Log P: 4.17065
• 摩尔折射率: 103.277 cm^3
• 极化性: 33.74009 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.83
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5