N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 605679
• 分子式: C20H19F3N4O2S
• 平均质量: 436.4506696
• 单一同位素质量: 436.11808153
• SMILES: n1(c(nnc1CNC(=O)Cc1cc(C(F)(F)F)ccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O2S/c1-29-16-8-6-15(7-9-16)27-17(25-26-19(27)30-2)12-24-18(28)11-13-4-3-5-14(10-13)20(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,28)
• InChIKey: QWYHXEPZSFHGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.704798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6607087
• LogD (pH = 7.4): 3.660705
• Log P: 3.6607244
• 摩尔折射率: 120.8578 cm^3
• 极化性: 41.329285 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -6.42
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5