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

• ChemBase编号: 376550
• 分子式: C17H18F4N4O
• 平均质量: 370.3446328
• 单一同位素质量: 370.1416741
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C17H18F4N4O/c18-14-8-12(17(19,20)21)7-6-11(14)9-22-16(26)15-10-25(24-23-15)13-4-2-1-3-5-13/h6-8,10,13H,1-5,9H2,(H,22,26)
• InChIKey: PVUZYFIABXCNHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.55

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.597807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.02469
• LogD (pH = 7.4): 4.0246663
• Log P: 4.0246906
• 摩尔折射率: 98.7384 cm^3
• 极化性: 31.746445 Å^3
• 极化表面积: 59.81 Å^2