N,N’-dicyclohexyl-2,2-bis-(3,5-dimethylpyrazol-1-yl)-acetamidine | 1224881-08-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N,N’-dicyclohexyl-2,2-bis-(3,5-dimethylpyrazol-1-yl)-acetamidine
• 英文别名: N,N'-dicyclohexyl-2,2-bis(3,5-dimethyl-pyrazol-1-yl)-acetamidine；N,N'-dicyclohexyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanimidamide
• CAS: 1224881-08-6
• 化学式: C₂₄H₃₈N₆
• 分子量: 410.606
• InChiKey: UEINFRNDXZOMCQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  60
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N,N’-dicyclohexyl-2,2-bis-(3,5-dimethylpyrazol-1-yl)-acetamidine 、 氯化钇 以 四氢呋喃 为溶剂， 以86%的产率得到trichloro(N,N'-dicyclohexyl-2,2-bis(3,5-dimethyl-pyrazol-1-yl)-acetamidine)yttrium
  参考文献：
  名称：

  The role of the ionic radius in the ethylene polymerization catalyzed by new group 3 and lanthanide scorpionate complexes

  摘要：

  A series of new monomeric group 3 and lanthanide [N,N,N]-heteroscorpionate triflate-complexes [Ln(OTf)(2)(cybpamd)(THF)] {Ln = Sc (2), Y (3), La (4), Nd (5), Sm (6), Dy (7), Yb (8); OTf = SO3CF3; cybpamd = N,N'-dicyclohexyl-2,2-bis-(3,5-dimethyl-pyrazol-1-yl)-acetamidinate} has been synthesized and characterized. The behavior of 2-8 as catalysts in olefin polymerization was investigated after proper activation with methylaluminoxane and the comparative results are reported. The activity of the catalytic systems towards ethylene polymerization is affected by the nature of the metal center and linearly grows with the ionic radius, with the exception of the scandium derivative. From DFT calculations it was possible to correlate the activity data with computed properties of the metal-alkyl bonds of the catalytically active species. The very narrow polydispersivities showed that all the considered systems act as single-site catalysts and high-weight linear polyethylene polymers were always obtained. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2009.10.021
• 作为产物：
  描述：

  N,N'-二环己基碳二亚胺 、 1-[(3,5-二甲基吡唑-1-基)甲基]-3,5-二甲基吡唑 在 四氢呋喃 、 正丁基锂 作用下， 生成 N,N’-dicyclohexyl-2,2-bis-(3,5-dimethylpyrazol-1-yl)-acetamidine
  参考文献：
  名称：

  第3组和镧系元素化合物的细胞毒活性的新见解：与[N，N，N]-蝎形配体的配合物。

  摘要：

  目的在这项工作中是评估一系列单体3组和镧系元素（N，N，N）-异腐殖酸盐-三氟甲磺酸盐复合物（M（OTf）2（cybpamd）（THF））的细胞毒性活性（Ln = Sc（2 ），Y（3），La（4），Nd（5），Sm（6），Dy（7），Yb（8）; OTf = SO3CF3; cybpamd = N，N'-dicyclohexyl-2,2-bis -（3,5-二甲基-吡唑-1-基）-乙酰胺酸）在人上皮肺腺癌（A549），人黑素瘤（A375），人宫颈上皮腺癌，人胚肾（HEK）上的金属原子周围具有八面体几何形状-293）和鼠巨噬细胞（J774.A1）细胞系。方法所有受试化合物均与细胞孵育72小时，并通过MTT法评估其生长抑制作用。主要发现在细胞系HEK-293配合物5和7上显示出合理的活性，而鼠巨噬细胞系（J774.A1），仅the 2复合物不是很活跃。测试的所有复合物对人类健康腺癌肺上皮（A

  DOI：

  10.1111/jphp.12112

文献信息

• The role of the ionic radius in the ethylene polymerization catalyzed by new group 3 and lanthanide scorpionate complexes
  作者：Gino Paolucci、Marco Bortoluzzi、Mariagrazia Napoli、Pasquale Longo、Valerio Bertolasi

  DOI：10.1016/j.molcata.2009.10.021

  日期：2010.2

  A series of new monomeric group 3 and lanthanide [N,N,N]-heteroscorpionate triflate-complexes [Ln(OTf)(2)(cybpamd)(THF)] Ln = Sc (2), Y (3), La (4), Nd (5), Sm (6), Dy (7), Yb (8); OTf = SO3CF3; cybpamd = N,N'-dicyclohexyl-2,2-bis-(3,5-dimethyl-pyrazol-1-yl)-acetamidinate} has been synthesized and characterized. The behavior of 2-8 as catalysts in olefin polymerization was investigated after proper activation with methylaluminoxane and the comparative results are reported. The activity of the catalytic systems towards ethylene polymerization is affected by the nature of the metal center and linearly grows with the ionic radius, with the exception of the scandium derivative. From DFT calculations it was possible to correlate the activity data with computed properties of the metal-alkyl bonds of the catalytically active species. The very narrow polydispersivities showed that all the considered systems act as single-site catalysts and high-weight linear polyethylene polymers were always obtained. (C) 2009 Elsevier B.V. All rights reserved.
• New insights on cytotoxic activity of group 3 and lanthanide compounds: complexes with [N,N,N]-scorpionate ligands
  作者：Carmela Saturnino、Marco Bortoluzzi、Mariagrazia Napoli、Ada Popolo、Aldo Pinto、Pasquale Longo、Gino Paolucci

  DOI：10.1111/jphp.12112

  日期：2013.8.8

  assay. KEY FINDINGS On the cell line HEK-293 complexes 5 and 7 show a reasonable activities, while the murine macrophage cell line (J774.A1), only the scandium 2 complex is not very active. All complexes tested are poorly active on human health adenocarcinoma lung epithelial (A549) and human melanoma (A375). CONCLUSIONS The group 3 and lanthanide (N,N,N)-heteroscorpionate triflate-complexes (M(OTf)2(cybpamd)(THF))

  目的在这项工作中是评估一系列单体3组和镧系元素（N，N，N）-异腐殖酸盐-三氟甲磺酸盐复合物（M（OTf）2（cybpamd）（THF））的细胞毒性活性（Ln = Sc（2 ），Y（3），La（4），Nd（5），Sm（6），Dy（7），Yb（8）; OTf = SO3CF3; cybpamd = N，N'-dicyclohexyl-2,2-bis -（3,5-二甲基-吡唑-1-基）-乙酰胺酸）在人上皮肺腺癌（A549），人黑素瘤（A375），人宫颈上皮腺癌，人胚肾（HEK）上的金属原子周围具有八面体几何形状-293）和鼠巨噬细胞（J774.A1）细胞系。方法所有受试化合物均与细胞孵育72小时，并通过MTT法评估其生长抑制作用。主要发现在细胞系HEK-293配合物5和7上显示出合理的活性，而鼠巨噬细胞系（J774.A1），仅the 2复合物不是很活跃。测试的所有复合物对人类健康腺癌肺上皮（A