| 1455513-26-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1455513-26-4
• 化学式: C₂₄H₂₄FN₃
• 分子量: 373.473
• InChiKey: ICKSZSQPUQMGOT-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.28
• 重原子数：
  28.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  43.84
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1,1,1-trifluoro-2-isocyanatoethane 、 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 生成 (S)-1-(3-(1-(4-fluorophenyl)-1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl)-3-(2,2,2-trifluoroethyl)urea
  参考文献：
  名称：

  Synthesis and structure–activity relationships of novel indazolyl glucocorticoid receptor partial agonists

  摘要：

  SAR was used to further develop an indazole class of non-steroidal glucocorticoid receptor agonists aided by a GR LBD (ligand-binding domain)-agonist co-crystal structure described in the accompanying paper. Progress towards discovering a dissociated GR agonist guided by human in vitro assays biased the optimization of this compound series towards partial agonists that possessed excellent selectivity against other nuclear hormone receptors. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.085
• 作为产物：
  描述：

  在 lithium aluminium tetrahydride 、 氨 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Synthesis and structure–activity relationships of novel indazolyl glucocorticoid receptor partial agonists

  摘要：

  SAR was used to further develop an indazole class of non-steroidal glucocorticoid receptor agonists aided by a GR LBD (ligand-binding domain)-agonist co-crystal structure described in the accompanying paper. Progress towards discovering a dissociated GR agonist guided by human in vitro assays biased the optimization of this compound series towards partial agonists that possessed excellent selectivity against other nuclear hormone receptors. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.085