N-methyl-N-[[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1H-pyrazol-5-yl]methyl]-2-pyridin-2-ylethanamine | 782478-62-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N-methyl-N-[[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1H-pyrazol-5-yl]methyl]-2-pyridin-2-ylethanamine
• CAS: 782478-62-0
• 化学式: C₂₁H₂₈N₆
• 分子量: 364.494
• InChiKey: DCYBSOCFSDEGLN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  27
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  60.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  nickel(II) chloride hexahydrate 、 N-methyl-N-[[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1H-pyrazol-5-yl]methyl]-2-pyridin-2-ylethanamine 、 水 在 triethylamine 作用下， 以 甲醇 为溶剂， 以40%的产率得到
  参考文献：
  名称：

  一系列高度预组织的双核镍 (II) 配合物中的分子内和分子间 H···Cl-Ni 键合模式

  摘要：

  四种二镍配合物 [L1Ni2(μ-Cl)(Cl)2]·2CH3OH (1a), [L1Ni2(μ-Cl)(CH3OH)](ClO4)2 (1b), [L2Ni2(μ-Cl)Cl2(H2O) )2]·H2O (2) 和 [L3Ni2Cl2(CH3OH)2]Cl·2CH3OH (3) 被合成和结构表征。配体支架具有中央吡唑啉桥和 N 供体螯合臂，为镍离子提供两个邻近的结合袋。虽然 1a、1b 和 2 中较长的配体侧臂诱导 Ni…Ni 距离约为 4.0 A 并有利于在双金属口袋内结合氯桥，但拉伸的 Ni…Ni 分离为 4.6 A，具有不寻常的分子内在 3 中观察到 Cl···H-O 键。在 1-3 的固态结构中发现了各种 Cl···H-O 氢键基序，其中 H 供体（MeOH 或 H2O）或H-受体（氯）或两者都与镍离子结合，并讨论了它们的相对供体-受体距离。通过吡唑和氯桥介导的磁耦合相当弱和反铁磁性，但对于

  DOI：

  10.1002/ejic.200600889

文献信息

• Magnetostructural correlations in μ-pyrazolato-μ-acetato dinickel(II) complexes: Subtle effects of acetate tilting
  作者：Feng-Mei Nie、Guido Leibeling、Serhiy Demeshko、Sebastian Dechert、Franc Meyer

  DOI：10.1016/j.ica.2008.03.101

  日期：2009.2

  A series of dinickel acetato complexes [LNi2(OAc)(solvent)(x)](ClO4)(2) (1-3, 5) as well as related complexes [LNi2(OAc)(2)](OAc) (4) and [LNi2(OAc)( NO3)(2)] (6), all derived from three pyrazolate-based binucleating ligands, have been prepared and characterized by X-ray crystallography. The solid state structures reveal different acetate binding modes (mu(1,3)-bridging and bidentate chelating) plus severe twisting and tilting of the mu(1,3)-acetate bridges with respect to their bimetallic scaffolds, reflecting the great flexibility of carboxylate coordination. Magnetic properties of all six complexes have been investigated, and the strength of antiferromagnetic coupling is discussed in the light of the structural differences, suggesting a magneto-structural correlation for acetato-bridged complexes. (C) 2008 Elsevier B. V. All rights reserved.
• Compartmental pyrazolate ligands providing two adjacent tris(pyridylalkyl)amine-type binding pockets and their dicopper(II) fluoride complexes featuring extremely short intramolecular O–H⋯F bridges
  作者：Jens Ackermann、Franc Meyer、Hans Pritzkow

  DOI：10.1016/j.ica.2004.04.023

  日期：2004.9

  A set of pyrazolate-based compartmental ligands HL2-HL5 with pendent (pyridylalkyl)amine side arms in the 3- and 5-positions of the pyrazole has been prepared. The ligands differ by the number and lengths of the pyridylalkyl arms, and they can be described as dinucleating versions of well-known ligands such as tris(pyridylmethyl)amine (tpma) or tris(pyridylethyl)amine (tpea). Reaction of HL2, HL3 or HL5 with Cu(BF4)(2).6H(2)O in the presence of base causes fluoride abstraction from the tetrafluoroborate and gives dicopper(II) complexes 1, 2, and 3a and b, respectively, which feature extremely short intramolecular F...HOMe or F...HOH bridges (d(F...O) = 2.384(6)-2.507(3)). Molecular structures of all four complexes have been elucidated by X-ray crystallography and are compared to their mononuclear analogues. The influence of the intramolecular F...HO bridge on Cu F and Cu-O bond lengths as well as on other structural characteristics is discussed. (C) 2004 Elsevier B.V. All rights reserved.
• Intra‐ and Intermolecular H···Cl–Ni Bonding Patterns in a Series of Highly Preorganized Dinuclear Nickel(II) Complexes
  作者：Feng‐Mei Nie、Guido Leibeling、Serhiy Demeshko、Sebastian Dechert、Franc Meyer

  DOI：10.1002/ejic.200600889

  日期：2007.3

  Four dinickel complexes [L1Ni2(μ-Cl)(Cl)2]·2CH3OH (1a), [L1Ni2(μ-Cl)(CH3OH)](ClO4)2 (1b), [L2Ni2(μ-Cl)Cl2(H2O)2]·H2O (2) and [L3Ni2Cl2(CH3OH)2]Cl·2CH3OH (3) were synthesized and structurally characterized. The ligand scaffolds have a central pyrazolato bridge and N-donor chelate arms that provide two proximate binding pockets for the nickel ions. While the longer ligand side arms in 1a, 1b and 2 induce

  四种二镍配合物 [L1Ni2(μ-Cl)(Cl)2]·2CH3OH (1a), [L1Ni2(μ-Cl)(CH3OH)](ClO4)2 (1b), [L2Ni2(μ-Cl)Cl2(H2O) )2]·H2O (2) 和 [L3Ni2Cl2(CH3OH)2]Cl·2CH3OH (3) 被合成和结构表征。配体支架具有中央吡唑啉桥和 N 供体螯合臂，为镍离子提供两个邻近的结合袋。虽然 1a、1b 和 2 中较长的配体侧臂诱导 Ni…Ni 距离约为 4.0 A 并有利于在双金属口袋内结合氯桥，但拉伸的 Ni…Ni 分离为 4.6 A，具有不寻常的分子内在 3 中观察到 Cl···H-O 键。在 1-3 的固态结构中发现了各种 Cl···H-O 氢键基序，其中 H 供体（MeOH 或 H2O）或H-受体（氯）或两者都与镍离子结合，并讨论了它们的相对供体-受体距离。通过吡唑和氯桥介导的磁耦合相当弱和反铁磁性，但对于