2,6-bis[(3-phenyl-1H-pyrazol-1-yl)methyl]pyridine | 450342-30-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2,6-bis[(3-phenyl-1H-pyrazol-1-yl)methyl]pyridine
• 英文别名: 2,6-bis-([3-phenylpyrazol-1-yl]methyl)pyridine；2,6-Bis[(3-phenylpyrazol-1-yl)methyl]pyridine；2,6-bis[(3-phenylpyrazol-1-yl)methyl]pyridine
• CAS: 450342-30-0
• 化学式: C₂₅H₂₁N₅
• 分子量: 391.475
• InChiKey: FESHGACVDRIWSB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  48.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,6-bis[(3-phenyl-1H-pyrazol-1-yl)methyl]pyridine 、 copper dichloride 以 乙腈 为溶剂， 以65%的产率得到dichloro[2,6-bis-([3-phenylpyrazol-1-yl]methyl)pyridine]copper(II)
  参考文献：
  名称：

  立体效应对2,6-双（吡唑-1-基甲基）吡啶的铜配合物的立体化学的影响

  摘要：

  2,6-双-（3,5-二甲基吡唑-1-基甲基）吡啶（L 1 Me 2）和2,6-双-（苯基吡唑-1-基甲基）吡啶（L 1）的铜络合物的立体化学偏好Ph）已被调查。[Cu（OH 2）（L 1 Me 2）]（BF 4）2和[CuCl（HOMe）（L 1 Me 2）] BF 4的单晶X射线结构显示具有一个或多个近似正四边形的几何形状两个轴向溶剂和/或BF 4  -配体。相反，[Cu（OH 2）2（L 1 Ph）]（BF 4）2在方锥和三角双锥之间的晶体中间采用不规则几何形状。[Cu（NCMe）（L 1 Me 2）] BF 4的单晶X射线结构表现出扭曲的四面体几何形状，而[Cu（L 1 Ph）] BF 4采用T形立体化学。通过结合UV-Vis，EPR和电导率研究，发现[CuCl 2（L）]，[CuCl（solv）（L）] BF 4和[Cu（solv）x（L）]（BF 4）2（L = L 1 Me 2，L

  DOI：

  10.1016/s0277-5387(02)00872-0
• 作为产物：
  描述：

  2,6-吡啶二甲醇 在 sodium hydride 、 sodium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 4.25h， 生成 2,6-bis[(3-phenyl-1H-pyrazol-1-yl)methyl]pyridine
  参考文献：
  名称：

  Synthesis, characterization, and ethylene polymerization behavior of Cr(III) catalysts based on bis(pyrazolylmethyl)pyridine and its derivatives

  摘要：

  New chromium(III) [Cr(III)] catalysts based on 2,6-bis(pyrazol-1-ylmethyl) pyridine derivatives have been synthesized, characterized, and evaluated for ethylene polymerization. All ligands with sub-stituents on the pyrazole rings were analyzed by single-crystal X-ray diffraction to clearly identify isomer structures. Additionally, X-ray analyses of the new Cr(III) complex bearing 2,6-bis[(4,5-dimethyl-1H-pyrazol-1-yl) methyl]pyridine showed tridentate coordination on the mer-octahedral chromium sphere. Upon activation with dry methyaluminoxane, the precatalysts produce polyethylene (PE) as a major product, and their catalytic performances were affected by the substituents on the pyrazole units; the introduction of functional groups on the pyrazole raised PE compositions and the molecular weight of the PE. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2015.04.007

文献信息

• Synthesis, characterization, and ethylene polymerization behavior of Cr(III) catalysts based on bis(pyrazolylmethyl)pyridine and its derivatives
  作者：Jeong Oh Woo、Sung Kwon Kang、Jong-Eun Park、Kyung-sun Son

  DOI：10.1016/j.molcata.2015.04.007

  日期：2015.8

  New chromium(III) [Cr(III)] catalysts based on 2,6-bis(pyrazol-1-ylmethyl) pyridine derivatives have been synthesized, characterized, and evaluated for ethylene polymerization. All ligands with sub-stituents on the pyrazole rings were analyzed by single-crystal X-ray diffraction to clearly identify isomer structures. Additionally, X-ray analyses of the new Cr(III) complex bearing 2,6-bis[(4,5-dimethyl-1H-pyrazol-1-yl) methyl]pyridine showed tridentate coordination on the mer-octahedral chromium sphere. Upon activation with dry methyaluminoxane, the precatalysts produce polyethylene (PE) as a major product, and their catalytic performances were affected by the substituents on the pyrazole units; the introduction of functional groups on the pyrazole raised PE compositions and the molecular weight of the PE. (C) 2015 Elsevier B.V. All rights reserved.
• Steric effects on the stereochemistry of copper complexes of 2,6-bis(pyrazol-1-ylmethyl)pyridines
  作者：Caroline L Foster、Colin A Kilner、Mark Thornton-Pett、Malcolm A Halcrow

  DOI：10.1016/s0277-5387(02)00872-0

  日期：2002.5

  crystal X-ray structure of [Cu(NCMe)(L1Me2)]BF4 exhibits a distorted tetrahedral geometries, while [Cu(L1Ph)]BF4 adopts a T-shaped stereochemistry. By a combination of UV–Vis, EPR and conductivity studies, the solution structures of [CuCl2(L)], [CuCl(solv)(L)]BF4 and [Cu(solv)x(L)](BF4)2 (L=L1Me2, L1Ph; solv=H2O, MeCN; x=1, 2) have, in many cases, been shown to be the same as in the crystalline state. The

  2,6-双-（3,5-二甲基吡唑-1-基甲基）吡啶（L 1 Me 2）和2,6-双-（苯基吡唑-1-基甲基）吡啶（L 1）的铜络合物的立体化学偏好Ph）已被调查。[Cu（OH 2）（L 1 Me 2）]（BF 4）2和[CuCl（HOMe）（L 1 Me 2）] BF 4的单晶X射线结构显示具有一个或多个近似正四边形的几何形状两个轴向溶剂和/或BF 4  -配体。相反，[Cu（OH 2）2（L 1 Ph）]（BF 4）2在方锥和三角双锥之间的晶体中间采用不规则几何形状。[Cu（NCMe）（L 1 Me 2）] BF 4的单晶X射线结构表现出扭曲的四面体几何形状，而[Cu（L 1 Ph）] BF 4采用T形立体化学。通过结合UV-Vis，EPR和电导率研究，发现[CuCl 2（L）]，[CuCl（solv）（L）] BF 4和[Cu（solv）x（L）]（BF 4）2（L = L 1 Me 2，L