5-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolylaminomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolylaminomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• 英文别名: 5-[[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• 化学式: C₁₈H₁₉N₃O₅
• 分子量: 357.366
• InChiKey: HAKRMKDWCMRAFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  88.2
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  丙二酸环(亚)异丙酯 以 甲醇 为溶剂， 反应 3.25h， 生成 5-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolylaminomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
  参考文献：
  名称：

  Structural studies of 4-aminoantipyrine derivatives

  摘要：

  Reaction of 4-aminoantipyrine with acetylacetone, ethyl acetoacetate, benzoyl isothiocyanate, phenyl isothiocyanate, maleic anhydride and methoxymethylene Meldrum's acid afforded a series of new antipyrine derivatives. The antibacterial activity of the synthesized compounds against Micrococcus luteus ATCC 9341, Staphilococcus aureus ATCC 29737, and Escherichia coli ATCC 8739 was evaluated and the minimal inhibitory concentration determined. Modest activity was found only to the maleamic acid obtained from the reaction of 4-aminoantipyrine and maleic anhydride. H-1 NMR investigation of this maleamic acid showed that it is slowly converted to the corresponding toxic maleimide. The structures of three derivatives were determined by X-ray diffraction analysis. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2005.05.016

文献信息

• Exotic amino acids. 4. Synthesis of methyl esters of some N-heteroamino-methylenemalonic acids
  作者：D. Zicane、I. Ravinya、Z. Tetere、I. Rijkure、E. Gudriniece、U. Kalejs

  DOI：10.1007/bf02297688

  日期：2000.6