diethyl 2-(((7-cyano-4-phenyl-6-(trifluoromethyl)-1H-indazol-3-yl)amino)methylene)malonate | 945224-76-0

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: diethyl 2-(((7-cyano-4-phenyl-6-(trifluoromethyl)-1H-indazol-3-yl)amino)methylene)malonate
• CAS: 945224-76-0
• 化学式: C₂₃H₁₉F₃N₄O₄
• 分子量: 472.423
• InChiKey: GQRLWFSIVNFIHO-UHFFFAOYSA-N

物化性质

• 沸点：
  609.0±55.0 °C(predicted)
• 密度：
  1.41±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.54
• 重原子数：
  34.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  117.1
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  diethyl 2-(((7-cyano-4-phenyl-6-(trifluoromethyl)-1H-indazol-3-yl)amino)methylene)malonate 在 溶剂黄146 作用下， 反应 0.03h， 生成
  参考文献：
  名称：

  Synthesis and structure–activity relationships of novel pyrimido[1,2-b]indazoles as potential anticancer agents against A-549 cell lines

  摘要：

  A series of novel pyrimido[1,2-b]indazoles 5, 7 have been prepared from 3-trifluoromethyl-5-phenyl-2,6-dicyano anilines 1 via novel indazole regioisomers 3 and 4 through a facile strategy. Specific examples were evaluated for anticancer activity in vitro and found to exhibit promising activity against A-549 cell lines and are more effective than Etoposide. QSAR models were developed and validated by cross-validation method. The results of the best QSAR model were further compared with the crystal structure of tubulin protein. The binding energies estimated were found to have a good correlation with the experimental inhibitory potencies. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.03.087
• 作为产物：
  描述：

  2,6-二氰基-3-三氟甲基-5-苯基苯胺 在 盐酸 、 一水合肼 、 溶剂黄146 、 sodium nitrite 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 2.02h， 生成 diethyl 2-(((7-cyano-4-phenyl-6-(trifluoromethyl)-1H-indazol-3-yl)amino)methylene)malonate
  参考文献：
  名称：

  Synthesis and structure–activity relationships of novel pyrimido[1,2-b]indazoles as potential anticancer agents against A-549 cell lines

  摘要：

  A series of novel pyrimido[1,2-b]indazoles 5, 7 have been prepared from 3-trifluoromethyl-5-phenyl-2,6-dicyano anilines 1 via novel indazole regioisomers 3 and 4 through a facile strategy. Specific examples were evaluated for anticancer activity in vitro and found to exhibit promising activity against A-549 cell lines and are more effective than Etoposide. QSAR models were developed and validated by cross-validation method. The results of the best QSAR model were further compared with the crystal structure of tubulin protein. The binding energies estimated were found to have a good correlation with the experimental inhibitory potencies. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.03.087