3-ethoxy-4-(1H-pyrazol-3-ylamino)cyclobut-3-ene-1,2-dione | 1105679-19-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 3-ethoxy-4-(1H-pyrazol-3-ylamino)cyclobut-3-ene-1,2-dione
• CAS: 1105679-19-3
• 化学式: C₉H₉N₃O₃
• 分子量: 207.189
• InChiKey: FCBDSIGKQRWVST-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.15
• 重原子数：
  15.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  84.08
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-ethoxy-4-(1H-pyrazol-3-ylamino)cyclobut-3-ene-1,2-dione 、 R(+)-alpha-甲基苄胺 以 乙醇 为溶剂， 反应 0.25h， 以95%的产率得到3-{[(1R)-1-phenylethyl]amino}-4-(1H-pyrazol-3-ylamino)cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)

  摘要：

  A novel series of inhibitors for mitogen activated protein kinase-activated protein kinase 2 (MK-2) are reported. These squarate based inhibitors were identified via a high-throughput screen. An MK2 co-structure with the starting ligand was obtained and a structure based approach was followed to optimize potency and selectivity.

  DOI：

  10.1016/j.bmc.2009.03.041
• 作为产物：
  描述：

  3-氨基吡唑 、 方酸二乙酯 以 乙醇 为溶剂， 以92%的产率得到3-ethoxy-4-(1H-pyrazol-3-ylamino)cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)

  摘要：

  A novel series of inhibitors for mitogen activated protein kinase-activated protein kinase 2 (MK-2) are reported. These squarate based inhibitors were identified via a high-throughput screen. An MK2 co-structure with the starting ligand was obtained and a structure based approach was followed to optimize potency and selectivity.

  DOI：

  10.1016/j.bmc.2009.03.041