N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2,2,2-trifluoroacetamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2,2,2-trifluoroacetamide
• 化学式: C₁₄H₁₃F₃N₄O₃
• 分子量: 342.277
• InChiKey: YEEGGLHTRIFENA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  81.8
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2,2,2-三氟乙酰基异氰酸酯 、 4-氨基安替比林 以 乙醚 为溶剂， 以42%的产率得到N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2,2,2-trifluoroacetamide
  参考文献：
  名称：

  Synthesis of newN-acylantipyrylureas and the crystal structure ofN-benzoyl-N?-[4-(2,3-dimethyl-1-phenylpyrazol-5-one)]urea

  摘要：

  New derivatives of acylheterylureas were synthesized by reactions of acylisocyanates with 4-amino-2,3-dimethyl-1-phenylpyrazol-5-one. The structures of the compounds obtained have been established by IR and H-1 NMR spectroscopy. N-Benzoyl-N'-[4-(1-phenyl-2,3-dimethylpyrazol-5-one)lurea has been studied by X-ray structural analysis. It was found that the molecule adopts an anti-syn conformation stabilized by an intramolecular hydrogen bond. In the crystal, molecules are linked in centrosymmetric dimers via intermolecular hydrogen bonds.

  DOI：

  10.1007/bf01433981