1-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-3-[2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl]urea | 339359-58-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-3-[2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl]urea
• 英文别名: D-758752；1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
• CAS: 339359-58-9
• 化学式: C₁₆H₁₆F₆N₄O₂
• 分子量: 410.319
• InChiKey: HZEVXFAZUAVAPT-UHFFFAOYSA-N

物化性质

• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  64.7
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  4-氨基安替比林 、 (1,1,1,3,3,3-hexafluoro-2-methylprop-2-yl)isocyanate 以 乙醚 为溶剂， 反应 4.0h， 以97%的产率得到1-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-3-[2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl]urea
  参考文献：
  名称：

  Synthesis, evaluation of anticancer activity and COMPARE analysis of N-bis(trifluoromethyl)alkyl-N’-substituted ureas with pharmacophoric moieties

  摘要：

  A series of new synthesized N-bis(trifluoromethyl)alkyl-N'-substituted ureas have been tested in the National Cancer Institute (NCI, Bethesda, USA) by Program NCI-60 DTP Human Tumor Cell Line Screen at a single high dose (10(-5) M). COMPARE analysis has been carried out for all tested compounds. The tested compounds showed antitumor activity against individual cell lines. The most sensitive cell lines relative to the tested compounds are: 5g Leukemia RPMI-8226 (GI% 52.7), Non-Small Cell Lung cancer HOP-92 (GI % 88.53), NCI-H522 (GI % 64.41), Melanoma UACC-62 (GI% 53.08), SK-MEL-5 (GI % 74.63), Breast cancer MDA-MB-468 (GI% 51.29), T-47D (GI % 65.1), 5b Leukemia K-562 (GI % 55.55), 7m Leukemia HL-60(TB) (GI % 51.76). (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.03.026