N-(1,3-diphenyl-1H-pyrazol-4-yl)dodecanamide | 1220709-75-0

• 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-(1,3-diphenyl-1H-pyrazol-4-yl)dodecanamide
• 英文别名: N-(1,3-diphenylpyrazol-4-yl)dodecanamide
• CAS: 1220709-75-0
• 化学式: C₂₇H₃₅N₃O
• 分子量: 417.594
• InChiKey: IRFFYKLEZMTNDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  31
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  46.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  月桂酰氯 、 4-amino-1,3-diphenyl-1H-pyrazole 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 以81%的产率得到N-(1,3-diphenyl-1H-pyrazol-4-yl)dodecanamide
  参考文献：
  名称：

  Design and synthesis of novel 3,4-disubstituted pyrazoles for nanomedicine applications against malignant gliomas

  摘要：

  A series of novel 3,4-disubstituted pyrazoles were synthesized. The cytotoxicity against U87MG glioma cell line have been investigated in vitro and three of these compounds showed promising inhibitory activity on cell growth with an IC(50) lower than 90 mu M. AutoDock molecular docking into type I TGF-beta receptor (TGF-beta-RI; PDB: 1py5) has been done for lead optimization of the mentioned compounds as potential TGF-beta-RI1 inhibitors. In particular, 3-aryl-4-amido pyrazole containing long omega-amino-aliphatic chain emerged as a good candidate for further optimization. Entrapment into targetable PEG-based micelles improved growth inhibition IC(50) values up to 100 nM and this could lead to a novel drug delivery strategy for treating glioblastoma. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.01.014