1,2-Diethyl-4-(4-fluoro-phenyl)-5-(2-methylsulfanyl-pyrimidin-4-yl)-1,2-dihydro-pyrazol-3-one | 853223-12-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,2-Diethyl-4-(4-fluoro-phenyl)-5-(2-methylsulfanyl-pyrimidin-4-yl)-1,2-dihydro-pyrazol-3-one
• CAS: 853223-12-8
• 化学式: C₁₈H₁₉FN₄OS
• 分子量: 358.439
• InChiKey: ZOQLGSHBUKBMEW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.67
• 重原子数：
  25.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  52.71
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1,2-Diethyl-4-(4-fluoro-phenyl)-5-(2-methylsulfanyl-pyrimidin-4-yl)-1,2-dihydro-pyrazol-3-one 在 Oxone 作用下， 以 四氢呋喃 、 甲醇 、 甲苯 为溶剂， 生成 1,2-diethyl-4-(4-fluorophenyl)-5-[(2-(S)-α-methylbenzylamino)pyrimidin-4-yl]-1,2-dihydro-pyrazol-3-one
  参考文献：
  名称：

  The development of monocyclic pyrazolone based cytokine synthesis inhibitors

  摘要：

  4-Aryl-5-pyrimidyl based cytokine synthesis inhibitors that contain a novel monocyclic, pyrazolone heterocyclic core are described. Many of these inhibitors showed low nanomolar activity against LPS-induced TNF-alpha production. One of the compounds (6e) was found to be efficacious in the rat iodoacetate (RIA) in vivo model of osteoarthritis. The X-ray crystal structure of a pyrazolone inhibitor cocrystallized with mutated p38 (mp38) is presented.

  DOI：

  10.1016/j.bmcl.2005.03.007
• 作为产物：
  描述：

  2-(4-fluorophenyl)-3-hydroxy-3-(2-methylsulfanyl-pyrimidin-4-yl)-propionic acid methyl ester 在 吡啶 、 chromium(VI) oxide 作用下， 以 乙醇 为溶剂， 生成 1,2-Diethyl-4-(4-fluoro-phenyl)-5-(2-methylsulfanyl-pyrimidin-4-yl)-1,2-dihydro-pyrazol-3-one
  参考文献：
  名称：

  The development of monocyclic pyrazolone based cytokine synthesis inhibitors

  摘要：

  4-Aryl-5-pyrimidyl based cytokine synthesis inhibitors that contain a novel monocyclic, pyrazolone heterocyclic core are described. Many of these inhibitors showed low nanomolar activity against LPS-induced TNF-alpha production. One of the compounds (6e) was found to be efficacious in the rat iodoacetate (RIA) in vivo model of osteoarthritis. The X-ray crystal structure of a pyrazolone inhibitor cocrystallized with mutated p38 (mp38) is presented.

  DOI：

  10.1016/j.bmcl.2005.03.007