4,4,5,5-tetramethyl-2-(pyrazol-4-yl)-4,5-dihydro-1H-imidzole 3-oxide-1-oxyl | 680186-65-6

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 4,4,5,5-tetramethyl-2-(pyrazol-4-yl)-4,5-dihydro-1H-imidzole 3-oxide-1-oxyl
• 英文别名: 3-pyrazolyl nitronyl nitroxide；2-{3-pyrazolyl}-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide；4,4,5,5-tetramethyl-2-(1H-pyrazol-3-yl)-2-imidazoline-1-oxyl-3-oxide；pzNNH
• CAS: 680186-65-6
• 化学式: C₁₀H₁₅N₄O₂
• 分子量: 223.255
• InChiKey: WJMKACHZTSMDQF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.88
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  77.89
• 氢给体数：
  1.0
• 氢受体数：
  3.0

文献信息

• 1,3-Dipolar cycloaddition in the synthesis of pyrazolyl-substituted nitronyl nitroxides
  作者：E. V. Tretyakov、S. E. Tolstikov、G. V. Romanenko、Yu. G. Shvedenkov、R. Z. Sagdeev、V. I. Ovcharenko

  DOI：10.1007/s11172-006-0093-6

  日期：2005.9

  A new approach to the synthesis of polyfunctional pyrazolyl-substituted nitronyl nitroxides was developed based on the presynthesized pyrazole derivatives prepared by 1,3-dipolar cycloaddition. The structures of the resulting mono-and biradicals were confirmed by X-ray diffraction.

  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。
• New approach to synthesis of nitronyl and imino nitroxides based on SNH methodology
  作者：Evgeny Victorovich Tretyakov、Irina A. Utepova、Mikhail V. Varaksin、Svyatoslav E. Tolstikov、Galina V. Romanenko、Artem S. Bogomyakov、Dmitry V. Stass、Victor I. Ovcharenko、Oleg N. Chupakhin

  DOI：10.3998/ark.5550190.0012.806

  日期：——

  It is shown that SN H approach opens new possibilities in the synthesis of polyfunctional nitronyl and imino nitroxides. It is found that the interaction of 4,4,5,5-tetramethyl-4,5-dihydro-1Himidazol-3-oxide-1-oxyl lithium salt Li1 with 3,6-diaryl-1,2,4-triazines leads to formation of the corresponding triazines bearing nitronyl nitroxide or imino nitroxide substituent at position 5 of the heterocycle

  结果表明，SN H 方法为多功能硝酰基和亚氨基硝基氧的合成开辟了新的可能性。发现4,4,5,5-四甲基-4,5-二氢-1Himidazol-3-oxide-1-oxyl锂盐Li1与3,6-diaryl-1,2,4-triazines的相互作用导致形成相应的三嗪，在杂环的 5 位带有硝酰基氮氧化物或亚氨基氮氧化物取代基。Li1 与哒嗪-N-氧化物反应生成带有丁烯3-炔基取代基 5 的氮氧化合物。自旋标记的 5 可以通过使用 1,3-偶极和亲核加成反应以及氧化偶联容易地转化，即给出了一大群新的顺磁铁：2-(1H-pyrazol-5-yl)vinyl-, 2-ethynylcyclopropyl-, 2-(3-(ethoxycarbonyl)isoxazol5-yl)vinyl-, 1-(pyrrolidin-1-yl)but-3-ynyl-取代的硝基硝基氧和一个双自由基 – 2,2'((1E,7E)-octa-1
• Slow relaxation of the magnetization observed in mononuclear Ln–radical compounds with <i>D</i>_4d geometry configurations
  作者：Peng Yun Chen、Ming Ze Wu、Zhong Yi Liu、Li Tian、Yi Quan Zhang

  DOI：10.1039/c8dt03809k

  日期：——

  Three monometallic Ln-NIT complexes have been synthesized based on a pyrazole radical. The central Ln^III ions are all in D_4d polyhedron configurations. Tb's complex shows a single relaxation process. Dy's complex exhibits complicated relaxation processes.

  已合成基于吡唑自由基的三种单金属Ln-NIT配合物。中心的Ln^III离子都处于D_4d多面体配置。Tb的配合物显示出单一的弛豫过程。Dy的配合物表现出复杂的弛豫过程。
• Synthesis of Alkynyl-Substituted Nitronyl Nitroxides through an Organosilicon Derivative
  作者：Eugene Tretyakov、Galina Romanenko、Alexei Podoplelov、Victor Ovcharenko

  DOI：10.1002/ejoc.200600109

  日期：2006.6

  had been stirred inbenzene for one day, the solution had merely acquired a paleyellow color. Subsequently stirring the reaction mixture for aweek resulted in the formation of an orange-brown solution,from which no products were isolated.Received: January 19, 2007Published Online: February 9, 2007[a] International Tomography Center, Siberian Branch, RussianAcademy of Sciences,Institutskaya Str. 3a,

  在苯中搅拌一天后，溶液仅呈淡黄色。随后将反应混合物搅拌一周，形成橙棕色溶液，未从中分离出任何产物。收稿日期：2007 年 1 月 19 日在线发布：2007 年 2 月 9 日[a] 俄罗斯科学院西伯利亚分部国际断层扫描中心，Institutskaya Str。3a, 630090 俄罗斯联邦新西伯利亚电子邮件：[e-mail]
• Optically Detected ESR and Low Magnetic Field Signals from Spin Triads:  2-Imidazoline-1-Oxyl Derivatives in X-irradiated Alkane Liquids as a Method to Study Three-Spin Systems
  作者：Fyodor B. Sviridenko、Dmitri V. Stass、Tatyana V. Kobzeva、Evgeny V. Tretyakov、Svetlana V. Klyatskaya、Elena V. Mshvidobadze、Sergey F. Vasilevsky、Yuri N. Molin

  DOI：10.1021/ja037157m

  日期：2004.3.1

  spin-labeled charge acceptors to produce three-spin systems of "radical ion/biradical ion" type in X-irradiated alkane liquids. This opens the way to study spin triads in experimental conditions, in which short-lived radical ion pairs are conventionally studied, thus offering optically detected techniques such as magneto-resonance OD ESR and level-crossing MARY spectroscopy. The structure of the synthesized

  该贡献报告了一系列自旋标记的电荷受体的设计和合成，以在 X 辐照的烷烃液体中产生“自由基离子/双自由基离子”类型的三自旋系统。这为在实验条件下研究自旋三元组开辟了道路，其中传统上研究了短寿命的自由基离子对，从而提供了光学检测技术，如磁谐振 OD ESR 和水平交叉 MARY 光谱。合成的2-咪唑啉-1-氧基衍生物的结构为A-Sp-R，其中A为正或负电荷受体，R为稳定自由基，Sp为烃桥。这组 20 多种化合物代表了构建具有各种特性的实验性三自旋系统的便捷工具，例如具有“第三” 自旋引入自由基离子对的一个或另一个伙伴。双自由基离子中两个顺磁性碎片之间的交换耦合程度已被证明强烈依赖于自由基碎片 R 的类型和桥 Sp 的结构。结果，合成了一系列交换相互作用系统性降低的受体，并找到了观察低磁场效应的最佳系统。在最有利的情况下，来自自旋黑社会的 OD ESR 信号短至约。100 ns 已被注册为单个未解析的行。根据