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

• ChemBase编号: 749220
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: n1(c(nnc1CNC(=O)Cc1ccccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C18H17FN4OS/c1-25-18-22-21-16(23(18)15-9-7-14(19)8-10-15)12-20-17(24)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,24)
• InChIKey: FAQYJMYVBQKRFW-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-phenylacetamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.578194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0832336
• LogD (pH = 7.4): 3.0832462
• Log P: 3.083249
• 摩尔折射率: 108.6373 cm^3
• 极化性: 37.424137 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: 1.46
• LOG S: -5.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5