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

• ChemBase编号: 473197
• 分子式: C14H15F3N4OS
• 平均质量: 344.3553096
• 单一同位素质量: 344.09186678
• SMILES: n1(c(nnc1)SCCNC(=O)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCCSc1nncn1C
• InChI: InChI=1S/C14H15F3N4OS/c1-21-9-19-20-13(21)23-6-5-18-12(22)8-10-3-2-4-11(7-10)14(15,16)17/h2-4,7,9H,5-6,8H2,1H3,(H,18,22)
• InChIKey: UNHOHJLAXXXUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6500225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9046981
• LogD (pH = 7.4): 1.904831
• Log P: 1.904833
• 摩尔折射率: 84.6503 cm^3
• 极化性: 30.443148 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7