| 925687-35-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 925687-35-0
• 化学式: C₁₃H₁₉N₄O₄
• 分子量: 295.318
• InChiKey: WHEGFMLOSXDCKR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.06
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  104.19
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 水 、 copper(II) acetate monohydrate 、 N,N-二甲基甲酰胺 以 水 、 N,N-二甲基甲酰胺 为溶剂， 以85%的产率得到
  参考文献：
  名称：

  Erratum to “Copper(II) complexes with pyrazolyl-substituted nitronyl and imino nitroxides” [Polyhedron 27 (2008) 739–740]

  摘要：

  DOI：

  10.1016/j.poly.2008.01.011
• 作为产物：
  描述：

  5-甲酰基吡唑-3-甲酸乙酯 在 sodium periodate 作用下， 以 甲醇 、 氯仿 、 水 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  1,3-偶极环加成反应合成吡唑基取代的硝酰基硝基氧

  摘要：

  基于通过 1,3-偶极环加成制备的预合成吡唑衍生物，开发了一种合成多功能吡唑基取代的硝酰基氮氧化物的新方法。通过 X 射线衍射证实了所得单自由基和双自由基的结构。

  DOI：

  10.1007/s11172-006-0093-6

文献信息

• Copper(II) complexes with pyrazolyl-substituted nitronyl and imino nitroxides
  作者：Eugene V. Tretyakov、Svyatoslav E. Tolstikov、Elena V. Gorelik、Matvey V. Fedin、Galina V. Romanenko、Artem S. Bogomyakov、Victor I. Ovcharenko

  DOI：10.1016/j.poly.2007.11.003

  日期：2008.2

  It was established that the reactions of pyrazol-3-yl-substituted nitronyl nitroxide (HL') and pyrazol73-yl-substituted imino nitroxide (HL3) with Cu(II) acetate lead to self-assembly of the Cu-4(OH)(2)(OAc)(4)(DMF)(2)(L-1)(2) tetranuclear and Cu-2(OAc)(2)(H2O)(2)(L-3)(2) dinuclear complexes, respectively. The reaction of Cu(II) acetate with 5-ethoxycarbonyl-pyrazol-3-yl-substituted nitronyl nitroxide (HL2) gave unexpected solid Cu-2(H2O)(2)(L-6)(2) center dot 2DMF, in which L-6 is a deprotonated 5-carboxy-pyrazol-3-yl-substituted nitronyl nitroxide, formed as a result of cleavage of an ester bond in the starting HL2. A similar transformation of the paramagnetic ligand was observed in the reaction of Cu(II) acetate with 5-ethoxycarbonyl-pyrazol-3-yl-substituted imino nitroxide (HL4). It led to the formation Of Cu-2(DMF)(2)(L-7)(2), where L-7 is deprotonated 2-(5-carboxy-lH-pyrazol-3-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole 3-oxide. An X-ray diffraction study indicated that in Cu-4(OH)(2)(OAc)(4)(DMF)(2)(L-1)(2) and Cu-2(OAc)(2)(H2O)(2)(L-3)(2), the L-1 and L-3 paramagnetic ligands perform the bridging cyclic tridentate function, while in Cu-2(H2O)(2)(L-6)(2)center dot 2DMF and Cu-2(DMF)(2)(L-7)(2), the paramagnetic L-6 and diamagnetic L-7 are bridging bicyclic tetradentate ligands. The magnetic behavior of complexes with coordinated nitronyl nitroxide - Cu-4(OH)(2)(OAc)(4)(DMF)(2)(L-1)(2) and Cu-2(H2O)(2)(L-6)(2) center dot 2DMF is dictated by the dominant antiferromagnetic exchange interactions, which is confirmed by quantum-chemical data. The magnetic susceptibility of Cu-2(OAC)(2)(H2O)(2)(L-3)(2) reflects the competition between the antiferromagnetic and ferromagnetic components, of which the latter is due to electron coupling in the Cu(II) <- N=C-N (center dot) under bar O exchange channels. EPR data confirm the results received from static magnetic measurements for multispin solids. (c) 2007 Elsevier Ltd. All rights reserved.