N,N-bis[(3,5-dimethylpyrazole-1-yl)-methyl]-4-chlorobenzylamine | 1221689-79-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N,N-bis[(3,5-dimethylpyrazole-1-yl)-methyl]-4-chlorobenzylamine
• 英文别名: 1-(4-chlorophenyl)-N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]methanamine
• CAS: 1221689-79-7
• 化学式: C₁₉H₂₄ClN₅
• 分子量: 357.886
• InChiKey: DSZXGSSRGOLJDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  cobalt(II) chloride hexahydrate 、 N,N-bis[(3,5-dimethylpyrazole-1-yl)-methyl]-4-chlorobenzylamine 以 甲醇 为溶剂， 以64%的产率得到
  参考文献：
  名称：

  Two trigonal–bipyramidal cobalt(II) complexes with small magnetic hysteresis: Synthesis, structure and single crystal magnetic studies

  摘要：

  Two mononuclear complexes [(LCOCl2)-C-x] (X = OMe and Cl) of pryazole-based N-3 donor ligands were isolated in solid state from the reaction between L-x and CoCl2 center dot 6H(2)O in acetonitrile which showed small magnetic hysteresis. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.03.037
• 作为产物：
  描述：

  3,5-二甲基吡唑-1-甲醇 、 对氯苄胺 以 乙腈 为溶剂， 反应 24.0h， 以55%的产率得到N,N-bis[(3,5-dimethylpyrazole-1-yl)-methyl]-4-chlorobenzylamine
  参考文献：
  名称：

  吡唑基三齿配体 的氯桥双核铜（ii）配合物催化的4-TBC的空气氧合化学：合成，结构，磁性和计算研究†

  摘要：

  四个双核双（μ-Cl）桥连的铜（II）配合物[Cu 2（μ-Cl）2（L X）2 ]（ClO 4）2（L X =N，N-双[[（3,5-二甲基吡唑-1-基）-甲基]苄胺X ＝ H（1），OMe（2），Me（3）和Cl（4））已经通过单晶X射线衍射法合成并表征。在这些络合物中，每个铜（II）中心都与方形金字塔形几何形状五角坐标。除三齿L X配体外，氯离子占据正方形平面的最后位置。该氯离子还在其轴向位置上键合至相邻的Cu（II）部位，形成SP- I双核Cu（II）单元，该单元显示出较小的分子内铁磁相互作用，并得到DFT计算的支持。配合物1-3表现出甲基单加氧酶（p MMO）行为并氧化4-叔丁基邻苯二酚（4-TBCH 2）与分子氧甲醇或MeCN 4-叔丁基苯醌（4- TBQ），5-甲氧基-4-叔丁基苯醌（5-的MeO-4-TBQ）与6,6'-卜沿着主要产物吨-联苯-3,4,3'，4 ' -四醇等

  DOI：

  10.1039/c2dt30983a

文献信息

• Magnetic coupling in EE and EO azido-bridged binuclear copper complexes: Synthesis, structure and magnetic studies
  作者：Ishita Banerjee、Jaromir Marek、Radovan Herchel、Mahammad Ali

  DOI：10.1016/j.poly.2009.12.023

  日期：2010.3

  Four azide bridged dinuclear copper(II) complexes, [Cu-2(L-X)(2)(N-3)(2)](ClO4)(2), with L-X = substituted N,N-bis[(3,5-dimethylpyrazole-1-y1)-methyl]benzylamine, [X = H (1), OMe (2), Me (3) and Cl (4)] have been synthesized, out of which complexes 1 and 2 have been characterized structurally. In Complex 1 the two bridging azide ligands have connected the two metal centers in an end-on (EO) fashion with aSP (asymmetric Square Pyramidal) geometry and showed an weak antiferromagnetic interaction (J = -3.34 cm(-1)). On the contrary, in complex 2, the two metal centers have been connected in end-toend (EE) fashion exhibiting moderately strong ferromagnetic interaction (J = +19.7 cm(-1)). Cyclic voltammetric studies performed on all the four complexes show a reasonably good correlations when E-1/2 for (CuCuII)-Cu-II -> (CuCuIII)-Cu-II and (CuCuIII)-Cu-II -> (CuCuIII)-Cu-II oxidations are plotted against sigma (substituent constants) with p = -0.182 (R-2 = 0.92) and 0.684 (R-2 = 0.99) respectively. (C) 2009 Elsevier Ltd. All rights reserved.
• Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(<scp>ii</scp>) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies
  作者：Ishita Banerjee、Pabitra Narayan Samanta、Kalyan Kumar Das、Rodica Ababei、Marguerite Kalisz、Adrien Girard、Corine Mathonière、M. Nethaji、Rodolphe Clérac、Mahammad Ali

  DOI：10.1039/c2dt30983a

  日期：——

  bis(μ-Cl) bridged copper(II) complexes, [Cu2(μ-Cl)2(LX)2](ClO4)2 (LX = N,N-bis[(3,5-dimethylpyrazole-1-yl)-methyl]benzylamine with X = H(1), OMe(2), Me(3) and Cl(4)), have been synthesized and characterized by the single crystal X-ray diffraction method. In these complexes, each copper(II) center is penta-coordinated with square-pyramidal geometry. In addition to the tridentate LX ligand, a chloride ion

  四个双核双（μ-Cl）桥连的铜（II）配合物[Cu 2（μ-Cl）2（L X）2 ]（ClO 4）2（L X =N，N-双[[（3,5-二甲基吡唑-1-基）-甲基]苄胺X ＝ H（1），OMe（2），Me（3）和Cl（4））已经通过单晶X射线衍射法合成并表征。在这些络合物中，每个铜（II）中心都与方形金字塔形几何形状五角坐标。除三齿L X配体外，氯离子占据正方形平面的最后位置。该氯离子还在其轴向位置上键合至相邻的Cu（II）部位，形成SP- I双核Cu（II）单元，该单元显示出较小的分子内铁磁相互作用，并得到DFT计算的支持。配合物1-3表现出甲基单加氧酶（p MMO）行为并氧化4-叔丁基邻苯二酚（4-TBCH 2）与分子氧甲醇或MeCN 4-叔丁基苯醌（4- TBQ），5-甲氧基-4-叔丁基苯醌（5-的MeO-4-TBQ）与6,6'-卜沿着主要产物吨-联苯-3,4,3'，4 ' -四醇等
• Two trigonal–bipyramidal cobalt(II) complexes with small magnetic hysteresis: Synthesis, structure and single crystal magnetic studies
  作者：Ishita Banerjee、Abhimanyu Jana、Simranjeet Singh、Jaromir Marek、Enrique del Barco、Mahammad Ali

  DOI：10.1016/j.poly.2013.03.037

  日期：2013.12

  Two mononuclear complexes [(LCOCl2)-C-x] (X = OMe and Cl) of pryazole-based N-3 donor ligands were isolated in solid state from the reaction between L-x and CoCl2 center dot 6H(2)O in acetonitrile which showed small magnetic hysteresis. (C) 2013 Elsevier Ltd. All rights reserved.