3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine | 956105-08-1

• 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: 3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine
• 英文别名: 2-[1-(Pyridin-3-ylmethyl)pyrazol-3-yl]pyridine；2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]pyridine
• CAS: 956105-08-1
• 化学式: C₁₄H₁₂N₄
• 分子量: 236.276
• InChiKey: YTWNGAIZPKAITR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  43.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine 、 高氯酸银水合物 以 甲醇 、 水 为溶剂， 以40%的产率得到([Ag(3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine)](ClO4))2
  参考文献：
  名称：

  Tuning the silver(I) complexes of 3-(2-pyridyl)pyrazole-based ligands: Syntheses and crystal structures of the complexes, as well as theoretical investigations on the coordination abilities of the ligands

  摘要：

  In our efforts to investigate the influences of different pendant aromatic groups and the spatial position of N donors in 3-(2-pyridyl)pyrazole-based ligands on the structures of their metal complexes, five structurally related ligands: 1-[3-(2-pyridyl)pyrazol- 1-ylmethyl]benzene (L-1), 1-[3-(2-pyridyl) pyrazol-1-ylmethyl]naphthalene (L-2), 8-[3-(2-pyridyl)pyrazol-1-ylmethyl]quinoline (L-3), 3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine (L-4) and 4-[3-(2- pyridyl)pyrazol-1-ylmethvl]pyridine (L-5), have been used to react with AgCl4 to form five Ag(I) complexes, [Ag(L-1)(2)](ClO4) (1), [Ag(L-2)(2)](ClO4) (2), [Ag(L-3)(HL3)](ClO4)(2)(CH3CN) (3), {[Ag(L-4)](ClO4)}(2) (4), and {[Ag(L-5)]ClO4)}(infinity) (5). The structural differences of these complexes may be attributed to the coordination geometries or N donor position of the pendant aromatic groups in ligands L-1-L-5. Also, the result reveals that various intra- and/or inter-molecular weak interactions, such as pi center dot center dot center dot pi stacking, C-H center dot center dot center dot pi and C-H center dot center dot center dot O H-bonding interactions, play important roles in the formation of 1-5, especially in the aspect of linking the multi-nuclear discrete subunits or low-dimensional entities into high-dimensional frameworks. Moreover, the coordination behaviors of ligands L-1-L-5 have been briefly evaluated by DFT calculations. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.12.026
• 作为产物：
  描述：

  3-氯甲基吡啶盐酸盐 、 2-(1H-吡唑-3-基)吡啶 在 sodium hydroxide 、 四丁基氢氧化铵 作用下， 以 苯 为溶剂， 以30%的产率得到3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine
  参考文献：
  名称：

  Tuning the silver(I) complexes of 3-(2-pyridyl)pyrazole-based ligands: Syntheses and crystal structures of the complexes, as well as theoretical investigations on the coordination abilities of the ligands

  摘要：

  In our efforts to investigate the influences of different pendant aromatic groups and the spatial position of N donors in 3-(2-pyridyl)pyrazole-based ligands on the structures of their metal complexes, five structurally related ligands: 1-[3-(2-pyridyl)pyrazol- 1-ylmethyl]benzene (L-1), 1-[3-(2-pyridyl) pyrazol-1-ylmethyl]naphthalene (L-2), 8-[3-(2-pyridyl)pyrazol-1-ylmethyl]quinoline (L-3), 3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine (L-4) and 4-[3-(2- pyridyl)pyrazol-1-ylmethvl]pyridine (L-5), have been used to react with AgCl4 to form five Ag(I) complexes, [Ag(L-1)(2)](ClO4) (1), [Ag(L-2)(2)](ClO4) (2), [Ag(L-3)(HL3)](ClO4)(2)(CH3CN) (3), {[Ag(L-4)](ClO4)}(2) (4), and {[Ag(L-5)]ClO4)}(infinity) (5). The structural differences of these complexes may be attributed to the coordination geometries or N donor position of the pendant aromatic groups in ligands L-1-L-5. Also, the result reveals that various intra- and/or inter-molecular weak interactions, such as pi center dot center dot center dot pi stacking, C-H center dot center dot center dot pi and C-H center dot center dot center dot O H-bonding interactions, play important roles in the formation of 1-5, especially in the aspect of linking the multi-nuclear discrete subunits or low-dimensional entities into high-dimensional frameworks. Moreover, the coordination behaviors of ligands L-1-L-5 have been briefly evaluated by DFT calculations. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.12.026

文献信息

• Two new Cu(II) complexes with 3-(2-pyridyl)pyrazol-based ligands: Synthesis, crystal structures, and magnetic properties
  作者：Jun-Jie Wang、Jiang-Ning Zhou、Chun-Sen Liu、Xue-Song Shi、Ze Chang、Li-Fen Yan、Xian-He Bu、Joan Ribas

  DOI：10.1016/j.molstruc.2007.04.013

  日期：2008.3

  analyses, IR spectra and single crystal X-ray diffraction analysis. Complex 1 has a mononuclear structure, while 2 takes the dinuclear structure, which were further linked into higher-dimensional supramolecular networks by intra- or inter-molecular weak interactions, such as C–H⋯O hydrogen-bonding, C–H⋯π, and π⋯π stacking interactions. The structural differences of 1 and 2 can be attributed to the difference

  摘要 在我们努力研究配体结构与其配合物之间的关系时，两种结构相关的 3-(2-吡啶基)吡唑基配体，1-[3-(2-吡啶基)吡唑-1-基甲基]苯 ( L 1 ) 和 3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine (L 2 )，以及它们的两个 Cu(II) 配合物，[Cu(L 1 ) 2 (NO 3 )](NO 3 )(CH 3 CH 2 OH) ( 1 ) 和[Cu 2 (L 2 ) 2 (Cl) 4 ] ( 2 )，通过元素分析、红外光谱和单晶X射线衍射分析进行结构表征。复合物 1 具有单核结构，而 2 采用双核结构，通过分子内或分子间的弱相互作用，如 C–H⋯O 氢键、C–H⋯π，进一步连接成更高维的超分子网络, 和 π⋯π 叠加相互作用。1和2的结构差异可归因于抗衡阴离子的差异以及L 1 和L 2 的不同侧芳基，其中苯和吡啶环作为π⋯π堆积和C–H的导向基团⋯π