3-(4-fluorophenyl)-5-(1-methylethyl)-1-phenyl-1H-pyrazole | 124288-02-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(4-fluorophenyl)-5-(1-methylethyl)-1-phenyl-1H-pyrazole
• 英文别名: 3-(4-Fluorophenyl)-1-phenyl-5-propan-2-ylpyrazole
• CAS: 124288-02-4
• 化学式: C₁₈H₁₇FN₂
• 分子量: 280.345
• InChiKey: MLWFXQLXJQKULE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-(4-氟苯基)-4-甲基戊-1,3-二酮 在 sodium hydride 、 sodium iodide 作用下， 以 乙醇 为溶剂， 反应 156.0h， 生成 3-(4-fluorophenyl)-5-(1-methylethyl)-1-phenyl-1H-pyrazole
  参考文献：
  名称：

  Inhibitors of cholesterol biosynthesis. 2. 1,3,5-Trisubstituted [2-(tetrahydro-4-hydroxy-2-oxopyran-6-yl)ethyl]pyrazoles

  摘要：

  A series of 1,3,5-trisubstituted pyrazole mevalonolactones were prepared and evaluated for their ability to inhibit the enzyme HMG-CoA reductase in vitro. Since previous studies suggested that the 5-(4-fluorophenyl) and 3-(1-methylethyl) substituents afforded optimum potency, attention was focused on variations in position 1 of the pyrazole ring. Biological evaluation of analogues bearing a variety of 1-substituents suggested that, although most substituents were tolerated, none afforded an advantage over phenyl, which exhibited potency comparable to that of compactin in vitro.

  DOI：

  10.1021/jm00163a006