N,N-diethyl-1-[(1s,4s)-4-[2-(trifluoromethyl)benzamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 676464
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2c(C(F)(F)F)cccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1ccccc1C(F)(F)F)CC
• InChI: InChI=1S/C21H26F3N5O2/c1-3-28(4-2)20(31)18-13-29(27-26-18)15-11-9-14(10-12-15)25-19(30)16-7-5-6-8-17(16)21(22,23)24/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,25,30)/t14-,15+
• InChIKey: QUPKOQOMZURHCU-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-[2-(trifluoromethyl)benzamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-[2-(trifluoromethyl)benzamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-(cis-4-{[2-(trifluoromethyl)benzoyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.274868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.274228
• LogD (pH = 7.4): 3.2742283
• Log P: 3.2742283
• 摩尔折射率: 121.7446 cm^3
• 极化性: 40.314236 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.77
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4