N-cyclohexyl-2-(2-(pyridin-4-yl)acetyl)hydrazine-1-carboxamide | 1320340-13-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N-cyclohexyl-2-(2-(pyridin-4-yl)acetyl)hydrazine-1-carboxamide
• CAS: 1320340-13-3
• 化学式: C₁₄H₂₀N₄O₂
• 分子量: 276.338
• InChiKey: OLMNLPINDPNDGK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.29
• 重原子数：
  20.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  83.12
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  N-cyclohexyl-2-(2-(pyridin-4-yl)acetyl)hydrazine-1-carboxamide 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 20.0h， 以80%的产率得到4-cyclohexyl-2,4-dihydro-5-[(pyridin-4-yl)methyl]-3H-1,2,4-triazol-3-one
  参考文献：
  名称：

  Synthesis and RP HPLC studies of biologically active semicarbazides and their cyclic analogues 1,2,4-triazol-3-ones

  摘要：

  The retention behaviour of semicarbazides and their cyclic analogues 1,2,4-triazol-3-ones, has been investigated by RP-8, RP-18 and IAM HPLC. The structures of new derivatives were proved by elemental analyses, IR, H-1 NMR and C-13 NMR spectroscopy. The compounds showed regular retention behaviour in three chromatographic systems; their log k values decreased linearly with the increasing concentration of an organic modifier in the mobile phase. The ratio of the intercept (log k (w)) to the slope of compounds is constant and the same for both groups of compounds on C18 and IAM stationary phases. Differences between log k (w) values from the octadecyl stationary phase of corresponding cyclic and linear derivatives are constant, and they are related to the mechanism of synthesis of 1,2,4-triazol-3-ones from linear substrate semicarbazides, which was confirmed by modelling studies. Good correlations between log k (w) parameters obtained by RP-8 or RP-18 and determined by the computational approach log P were found.

  DOI：

  10.1007/s00706-011-0715-z
• 作为产物：
  描述：

  4-吡啶乙酸乙酯 在 一水合肼 作用下， 以 乙醚 、 乙醇 、 N,N-二甲基乙酰胺 为溶剂， 生成 N-cyclohexyl-2-(2-(pyridin-4-yl)acetyl)hydrazine-1-carboxamide
  参考文献：
  名称：

  Synthesis, Experimental and Theoretical Study on the Structure of Some Semicarbazides with Potential Antibacterial Activity

  摘要：

  合成了一系列1,4-二取代半胱氨酸和4,4'-双[1-取代半胱氨酸]二苯甲烷衍生物，以探索它们的抗菌活性。新化合物通过元素分析和光谱数据进行表征。为了找到分子的互变平衡，对模型化合物2的每种可能的互变形式和对研究系列中最具抗菌活性的化合物7进行了在RHF/SCF/6-31G**水平的气相能量计算。

  DOI：

  10.1515/znb-2011-0511