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

• ChemBase编号: 368956
• 分子式: C15H17F3N4OS
• 平均质量: 358.3818896
• 单一同位素质量: 358.10751684
• SMILES: n1(c(nnc1SCC)C(NC(=O)c1c(C(F)(F)F)cccc1)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N4OS/c1-4-24-14-21-20-12(22(14)3)9(2)19-13(23)10-7-5-6-8-11(10)15(16,17)18/h5-9H,4H2,1-3H3,(H,19,23)
• InChIKey: XGCOIENCGLVNKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.099365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.002039
• LogD (pH = 7.4): 3.0020657
• Log P: 3.002066
• 摩尔折射率: 89.538 cm^3
• 极化性: 32.05673 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: 0.86
• LOG S: -5.88
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4