1-[2-(tert-butylamino)ethyl]-3,5-dimethylpyrazole | 887626-12-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[2-(tert-butylamino)ethyl]-3,5-dimethylpyrazole
• 英文别名: 1-[2-(tert-bytylamino)ethyl]-3,5-dimethylpyrazole；N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methylpropan-2-amine
• CAS: 887626-12-2
• 化学式: C₁₁H₂₁N₃
• 分子量: 195.308
• InChiKey: GUQUMFDTIJTAEX-UHFFFAOYSA-N

物化性质

• 沸点：
  282.9±28.0 °C(Predicted)
• 密度：
  0.96±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  29.8
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-[2-(tert-butylamino)ethyl]-3,5-dimethylpyrazole 、 cadmium(II) chloride 在 triethyl orthoformate 作用下， 以 乙醇 为溶剂， 以63%的产率得到dichloro(1-[2-(tert-butylamino)ethyl]-3,5-dimethylpyrazole)cadmium(II)
  参考文献：
  名称：

  Coordination compounds of Cd(II) with several bidentate-NN′ and tridentate-NN′N nitrogen donor ligands. 113Cd NMR studies of monomeric compounds containing nitrogen donor atoms

  摘要：

  Reaction of CdCl2 with N-alkylaminopyrazole ligands 1-[(2-ethylamino)ethyl]-3,5-dimethylpyrazole (deae), 1-[(2-(tert-butylamino)ethyl)]-3,5-dimethylpyrazole (deat), bis-[(3,5-dimethylpyrazolyl)methyl]ethylamine (bdmae), and bis-[(3,5-dimethylpyrazolyl)ethyl]ethylamine (ddae) in absolute ethanol yields [CdCl2(NN')] (NN' = deae (1), deat (2)), [CdCl2(bdmae)] (3), and [CdCl(ddae)](2)[CdCl4] (4). The Cd(II) complexes have been characterised by elemental analyses, conductivity measurements, IR, H-1, C-13{H-1} and Cd-113 NMR spectroscopies, and X-ray diffraction methods. H-1 and Cd-113 NMR experiments at variable temperature for 3 and 4 show that dynamic processes are taking place in solution. We report the measurements of Cd-113 NMR chemical shift data for complexes 1-4 in solution. X-ray crystal structures for complexes 2 and 3 have been determined. The Cd(II) is coordinated to the deat ligand, in 2, by one nitrogen atom of the pyrazolyl group and one nitrogen atom of the amine. It finishes a tetrahedral geometry with two chlorine atoms. The bdmae ligand is linked to Cd(II), in 3, by two nitrogens atoms of the pyrazolyl groups and one amine nitrogen, along with two chlorine atoms, in a distorted trigonal bipyramidal geometry. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.12.009

文献信息

• Synthesis of new platinum(II) compounds with several bidentate and tridentate nitrogen-donor ligands. Structural analyses by 1H, 13C{1H} and 195Pt{1H} NMR spectroscopy and X-ray crystal structure
  作者：M. del Carme Castellano、Josefina Pons、Jordi García-Antón、Xavier Solans、Mercè Font-Bardia、Josep Ros

  DOI：10.1016/j.ica.2008.01.016

  日期：2008.6

  The reaction of the N -alkylaminopyrazole ( NN ′) ligands 1-[2-(ethylamino)ethyl]-3,5-dimethylpyrazole (deae), 1-[2-( tert -butylamino)ethyl]-3,5-dimethylpyrazole (deat), or ( NN ′ N ) ligands bis[(3,5-dimethylpyrazolyl)methyl]ethylamine (bdmae) and bis[(3,5-dimethylpyrazolyl)ethyl]ethylamine (ddae) with [PtCl 2 (CH 3 CN) 2 ] affords a series of square-planar Pt(II) complexes with formula [PtCl 2 (

  N-烷基氨基吡唑（NN'）配体1- [2-（乙基氨基）乙基] -3,5-二甲基吡唑（deae），1- [2-（叔丁基氨基）乙基] -3,5-二甲基吡唑的反应（deat）或（NN'N）配体，双[[（3,5-二甲基吡唑基）甲基]乙胺（bdmae）和双[（3,5-二甲基吡唑基）乙基]乙胺（ddae）与[PtCl 2（CH 3 CN） ）2]提供了一系列具有式[PtCl 2（NN'）]（NN'= deae（1）; deat（2）），[PtCl 2（bdmae）]（3）的方形Pt（II）配合物，或[PtCl（ddae）] Cl（4）。在CH 2 Cl 2 /甲醇（3：1）中存在AgBF 4的情况下处理复合物4，得到[PtCl（ddae）]（BF 4）（5）。这些Pt（II）配合物已通过元素分析，电导率测量和IR，1 H，13 C 1 H}和195 Pt 1 H} NMR光谱进行了表征。配合物的1
• Synthesis of new palladium(II) compounds with several bidentate nitrogen-donor ligands: Structural analyses by 1H and 13C{1H} NMR spectroscopy and crystal structures
  作者：Anna Pañella、Josefina Pons、Jordi García-Antón、Xavier Solans、Mercè Font-Bardia、Josep Ros

  DOI：10.1016/j.ica.2005.09.069

  日期：2006.5

  The reaction of [PdCl2(CH3CN)(2)] with N-alkylaminopyrazole (NN') ligands, 1-[2-(ethylamino)ethyl]-3,5-dimethylpyrazole (deae), 1-[2-('propylamino)ethyl]-3,5-dimethylpyrazole (deai), and 1-[2-('butylamino)ethyl]-3,5-dimethylpyrazole (deat), affords a series of square planar Pd(II) complexes [PdCl2(NN')] (NN' = deae (1), deai (2) and deat (3)). The solid-state structures of complexes 1 and 3 were determined by single crystal X-ray diffraction studies. The NN' ligands are coordinated through the N-pz and N-amine atoms to the metal atom, which completes its coordination with two chlorine atoms in a cis disposition. These palladium(II) compounds were characterised by elemental analyses, conductivity measurements, IR, H-1 and C-13(H-1) NMR spectroscopies. The NMR studies of the complexes prove the rigid conformation of the ligands when they are complexed. (c) 2006 Elsevier B.V. All rights reserved.
• New cationic palladium(II) compounds with several bidentate nitrogen-donor ligands: Synthesis, spectroscopic analyses and X-ray crystal structure
  作者：Anna Pañella、Josefina Pons、Jordi Garcia-Anton、Xavier Solans、Mercè Font-Bardia、Josep Ros

  DOI：10.1016/j.ica.2005.11.046

  日期：2006.4

  A series of PdN4 core complexes has been synthesised. Reaction of [PdCl2(CH3CN)(2)] with N-alkylaminopyrazole (NN') ligands, 1-[2-(ethylamino)ethyl]-3,5-dimethylpyrazole (deae), 1-[2-((i)propylamino)ethyl]-3,5-dimethylpyrazole (deai), and 1-[2-((t)butylamino) ethyl]-3,5-dimethylpyrazole (deat) in the presence of AgBF4 led to [Pd(NN')(2)](BF4)(2). These palladium(II) compounds were characterised by elemental analyses, conductivity measurements, IR, H-1 and C-13H-1} NMR spectroscopies. The NMR studies of the complexes prove the rigid conformation of the ligands when they are complexed. The X-ray analyses of one representative complex, [Pd(deat)(2)](BF4)(2), is reported. The crystal structure consists of discrete centrosymmetric cations involving a coordinated Pd(Npz)(2)(N-amino)(2) core with planar geometry and BF4- anions. (c) 2006 Elsevier B.V. All rights reserved.
• Coordination compounds of Zn(II) with several bidentate-NN′ and tridentate-NN′N nitrogen donor ligands
  作者：M. del Carme Castellano、Josefina Pons、Jordi García-Antón、Xavier Solans、Mercè Font-Bardía、Josep Ros

  DOI：10.1016/j.ica.2008.02.059

  日期：2008.6

  Reaction of ZnCl2 with N-alkylaminopyrazole ligands 1-[2(ethylamino) ethyl]-3,5-dimethylpyrazole (deae), 1-[2-(tert-butylamino) ethyl]-3,5-dimethylpyrazole (deat), bis-[(3,5-dimethylpyrazolyl) methyl]ethylamine (bdmae), and bis-[(3,5-dimethylpyrazolyl) ethyl] ethylamine (ddae) in ethanol yields [ZnCl2(NN')] (NN' = deae (1), deat (2)), [ZnCl2(bdmae) (3), and [ZnCl(ddae)](2)[ZnCl4] (4). These Zn(II) complexes have been characterised by elemental analyses, conductivity measurements and IR and H-1 and C-13H-1} spectroscopy. The NMR studies proved the flipping of the six-membered ring. The solid of complexes 1, 2, and 4 were determined by X-ray diffraction studies. The Zn(II) is coordinated to the deae and deat ligands by one nitrogen atom of the pyrazolyl group and one nitrogen atom of the amine, and to bdmae ligand by two nitrogen atoms of the pyrazolyl groups, along with two chlorine atoms in a tetrahedral geometry. With ddae ligand, the Zn(II) is coordinated by two nitrogens atoms of the pyrazolyl groups and one nitrogen atom of the amine, along with one chlorine atom, in a tetrahedral geometry. (C) 2008 Elsevier B.V. All rights reserved.