Ethyl 1-[[6-[(3-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]pyridin-2-yl]methyl]-5-methylpyrazole-3-carboxylate | 1307234-60-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: Ethyl 1-[[6-[(3-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]pyridin-2-yl]methyl]-5-methylpyrazole-3-carboxylate
• 英文别名: ethyl 1-[[6-[(3-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]pyridin-2-yl]methyl]-5-methylpyrazole-3-carboxylate
• CAS: 1307234-60-1
• 化学式: C₂₁H₂₅N₅O₄
• 分子量: 411.461
• InChiKey: ZGCCTVKOKGWVJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  30
• 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：
  101
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  Ethyl 1-[[6-[(3-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]pyridin-2-yl]methyl]-5-methylpyrazole-3-carboxylate 在 sodium tetrahydroborate 、 氢溴酸 、 乙酸酐 、 sodium carbonate 、 三氟乙酸 、 lithium bromide 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 64.5h， 生成 N,N,N',N'-(2,6-bis((3-(aminoethyl)-5-methyl-1H-pyrazol-1-yl)methyl)pyridine)hexakis(acetic acid)
  参考文献：
  名称：

  Synthesis, luminescence properties of a novel aromatic carboxylic acid (L) and corresponding Eu(III) and Tb(III) compounds as well as the binding characteristics of L with bovine serum albumin (BSA)

  摘要：

  A novel polyamino polycarboxylic pyridine derivative ligand, N,N,N(1),N(1)-(2,6-bis((3-(aminoethyl)-5-methyl-1H-pyrazol-1-yl)methyl)pyridine)hexakis(acetic acid) (L), was designed and synthesized with the motive that it is able to sensitize the emission of lanthanides. Its corresponding Eu(III) and Tb(III) complexes Na(4)EuLCl(3)center dot 3H(2)O and Na(4)TbLCl(3)center dot 5H(2)O were successfully prepared. The ligand and the complexes were characterized by elemental analysis, IR, MS, NMR and TG-DTA. The luminescence properties of the compounds in solid state were investigated; each complex had very narrow emission bands and strong luminescence intensity up to about 10,000. The TG-DTA studies showed that the initial decomposition temperature of both complexes was over 250 degrees C, elucidating the complexes had a high thermal stability. Meanwhile, the comparison with similar complexes suggested that the ligand with more coordination sites possessed more efficient antenna effect. To explore the potential medicinal value of L, the binding interaction of L and bovine serum albumin (BSA) was carried out by fluorescence spectrum. The studies indicated that the reaction between L and BSA was a static quenching procedure. The binding site number n and binding constant Ka were calculated according to the double logarithm regression equation. The thermodynamic parameters showed the Van der Waals and hydrogen bond interactions were the mainly impulse to the reaction. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2010.10.059