(3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanethione | 1148055-40-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanethione
• CAS: 1148055-40-6
• 化学式: C₁₅H₁₁F₃N₂O₂S
• 分子量: 340.326
• InChiKey: MWBISZWKWZZVLJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.32
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  48.97
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  2-乙酰基呋喃 在 sodium hydride 作用下， 以 甲醇 为溶剂， 生成 1-(furan-2-yl)-2-(5-phenyl-2-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl)ethan-1-one 、 (3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanethione
  参考文献：
  名称：

  Interactions of aroyl-and heteroaroyltrifluoroacetones with thiobenzoylhydrazine

  摘要：

  The interaction of aroyl( heteroaroyl) trifluoroacetones with thiobenzoylhydrazine may occur at both carbonyl groups. Reaction at the trifluoroacetyl group is facilitated by terminal substituents in the 1,3-dicarbonyl part, which leads can effectively conjugate with the adjacent carbonyl group. The products of condensation at the trifluoroacetyl group are 2-[2-aryl(heteroaroyl)-2-oxoethyl]-5-phenyl-2-trifluoromethyl-2,3-dihydro-1,3,4-thiadiazoles, while condensation at the aroyl(heteroaroyl) group gave 3-aryl(heteroaryl)-5-hydroxy-1-thiobenzoyl-5-trifluoromethyl-4,5-dihydro-1H-pyrazoles, which are not prone to tautomeric transformations in solution.

  DOI：

  10.1007/s10593-008-0081-x