1-(5-Cyclopropyl-2-phenylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea | 1448705-09-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(5-Cyclopropyl-2-phenylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
• 英文别名: 1-(5-cyclopropyl-2-phenylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
• CAS: 1448705-09-6
• 化学式: C₁₉H₁₆F₂N₄O
• 分子量: 354.359
• InChiKey: WYIBZKHKGMRACH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  59
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3,4-二氟苯异氰酸酯 、 3-环丙基-1-苯基-1H-吡唑-5-胺 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 1-(5-Cyclopropyl-2-phenylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
  参考文献：
  名称：

  Discovery of ‘molecular switches’ within a GIRK activator scaffold that afford selective GIRK inhibitors

  摘要：

  This letter describes a multi-dimensional SAR campaign based on a potent, efficacious and selective GIRK1/2 activator (similar to 10-fold versus GIRK1/4 and inactive on nonGIRK 1-containing GIRKs, GIRK 2 or GIRK2/3). Further chemical optimization through an iterative parallel synthesis effort identified multiple 'molecular switches' that modulated the mode of pharmacology from activator to inhibitor, as well as engendering varying selectivity profiles for GIRK1/2 and GIRK1/4. Importantly, these compounds were all inactive on nonGIRK1 containing GIRK channels. However, SAR was challenging as subtle structural modifications had large effects on both mode of pharmacology and GIRK1/2 and GIRK1/4 channel selectivity. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.023