1-(3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl)-3-(2-(methylthio)-6-(trifluoromethyl)pyrimidin-4-yl)propan-1-one | 1544273-68-8

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1-(3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl)-3-(2-(methylthio)-6-(trifluoromethyl)pyrimidin-4-yl)propan-1-one
• CAS: 1544273-68-8
• 化学式: C₁₈H₂₀F₆N₄O₂S
• 分子量: 470.439
• InChiKey: OPAFAJDCPKOAGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.18
• 重原子数：
  31.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  78.68
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  2-trifluoroacetyl-1-methoxycycloheptene 、 3-(2-methylthio-6-trifluoromethylpyrimidin-4-yl)propanoylhydrazide 以 乙醇 为溶剂， 反应 16.0h， 以61%的产率得到1-(3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl)-3-(2-(methylthio)-6-(trifluoromethyl)pyrimidin-4-yl)propan-1-one
  参考文献：
  名称：

  Efficient synthesis of new biheterocyclic 1-(5-hydroxy-5-trifluoromethyl-4,5-dihydropyrazol-1-yl)-3-(6-trifluoro methylpyrimidin-4-yl)-propan-1-ones

  摘要：

  Several new 1-(5-hydroxy-5-trifluoromethyl-1H-pyrazol-1-yl)-3-(6-trifluoromethyl pyrimidin-4-yl)-propan-1-ones were prepared by cyclocondensation between two different 3-[6-trifluoromethyl-2(substituted)pyrimidin-4-yl]propanoylhydrazides derived from levulinic acid and versatile 1,1,1-trifluoro-4-alkoxy-3-alken-2-ones. The structure of new propionyl-spaced bis trifluoromethylated biheterocycles was characterized based on H-1 and C-13 nuclear magnetic resonance spectroscopy and mass spectrometry data. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2013.11.014