N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 746002
• 分子式: C21H20F4N4O2S
• 平均质量: 468.4677128
• 单一同位素质量: 468.12430978
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1c(C(F)(F)F)cccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C21H20F4N4O2S/c1-13(26-19(30)16-5-3-4-6-17(16)21(23,24)25)18-27-28-20(29(18)2)32-12-11-31-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,26,30)
• InChIKey: MFAPRDBSWRWQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• 别名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.098693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.276076
• LogD (pH = 7.4): 4.2761016
• Log P: 4.276102
• 摩尔折射率: 115.712 cm^3
• 极化性: 42.035637 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -7.7
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8