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

• ChemBase编号: 333207
• 分子式: C16H15FN4OS2
• 平均质量: 362.4449032
• 单一同位素质量: 362.06713134
• SMILES: n1(c(nnc1CNC(=O)Cc1sccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)Cc1cccs1
• InChI: InChI=1S/C16H15FN4OS2/c1-23-16-20-19-14(21(16)12-6-4-11(17)5-7-12)10-18-15(22)9-13-3-2-8-24-13/h2-8H,9-10H2,1H3,(H,18,22)
• InChIKey: HJLFISYBFJWWBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.366256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.996115
• LogD (pH = 7.4): 2.9961262
• Log P: 2.9961305
• 摩尔折射率: 105.5272 cm^3
• 极化性: 36.117626 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: 1.1
• LOG S: -5.38
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5