ethyl 3,5-dimethyl-1-(pyridin-3-yl)-1H-pyrazole-4-carboxylate | 1245943-55-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: ethyl 3,5-dimethyl-1-(pyridin-3-yl)-1H-pyrazole-4-carboxylate
• 英文别名: Ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate；ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate
• CAS: 1245943-55-8
• 化学式: C₁₃H₁₅N₃O₂
• 分子量: 245.281
• InChiKey: KSCLNYHMQTWIHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.06
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  57.01
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  ethyl 3,5-dimethyl-1-(pyridin-3-yl)-1H-pyrazole-4-carboxylate 在 乙醇 、 水 、 potassium hydroxide 作用下， 生成 3,5-Dimethyl-1-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
  参考文献：
  名称：

  Exploration of a new series of CCR5 antagonists: Multi-dimensional optimization of a sub-series containing N-substituted pyrazoles

  摘要：

  The introduction of N-substituted pyrazoles in a new series of CCR5 antagonists was shown to substantially increase antiviral activity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.135
• 作为产物：
  描述：

  ethyl 1-(6-bromopyridin-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylate 在 palladium 10% on activated carbon 、 氢气 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 以53%的产率得到ethyl 3,5-dimethyl-1-(pyridin-3-yl)-1H-pyrazole-4-carboxylate
  参考文献：
  名称：

  Exploration of a new series of CCR5 antagonists: Multi-dimensional optimization of a sub-series containing N-substituted pyrazoles

  摘要：

  The introduction of N-substituted pyrazoles in a new series of CCR5 antagonists was shown to substantially increase antiviral activity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.135

文献信息

• N-ARYLPYRAZOLE NOD2 AGONISTS AS PROMOTERS OF IMMUNE CHECKPOINT INHIBITOR THERAPY
  申请人：[en]THE SCRIPPS RESEARCH INSTITUTE

  公开号：WO2024102639A1

  公开（公告）日：2024-05-16

  The disclosure provides the development of enantiomer-specific 7V-arylpyrazole dipeptides as novel N0D2 agonists which are effective at promoting immune checkpoint inhibitor therapy requiring N0D2 for activity. Given the significant functions of N0D2 in innate and adaptive immunity, these novel agonists afford new therapeutic compounds for a variety of NOD2-responsive diseases.