8-[3-(2-pyridyl)pyrazol-1-ylmethyl]quinoline | 873663-20-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 8-[3-(2-pyridyl)pyrazol-1-ylmethyl]quinoline
• 英文别名: 8-[(3-Pyridin-2-ylpyrazol-1-yl)methyl]quinoline；8-[(3-pyridin-2-ylpyrazol-1-yl)methyl]quinoline
• CAS: 873663-20-8
• 化学式: C₁₈H₁₄N₄
• 分子量: 286.336
• InChiKey: DDDFIAPOIUOTKB-UHFFFAOYSA-N

物化性质

• 沸点：
  520.6±40.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 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：

  8-[3-(2-pyridyl)pyrazol-1-ylmethyl]quinoline 、 高氯酸银水合物 、 乙腈 以 甲醇 、 水 为溶剂， 以40%的产率得到[Ag(8-[3-(2-pyridyl)pyrazol-1-ylmethyl]quinoline)(8-[3-(2-pyridyl)pyrazol-1-ylmethyl]quinoline+H)](ClO4)2*acetonitrile
  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：

  2-(1H-吡唑-3-基)吡啶 、 8-氯甲基喹啉 在 sodium hydroxide 、 四丁基氢氧化铵 作用下， 以 苯 为溶剂， 生成 8-[3-(2-pyridyl)pyrazol-1-ylmethyl]quinoline
  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

• 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
  作者：Chun-Sen Liu、Jian-Rong Li、Ru-Qiang Zou、Jiang-Ning Zhou、Xue-Song Shi、Jun-Jie Wang、Xian-He Bu

  DOI：10.1016/j.molstruc.2006.12.026

  日期：2007.10

  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.