ethyl 3-(5-amino-1H-1,2,4-triazol-3-ylamino)benzoate | 1261496-24-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ethyl 3-(5-amino-1H-1,2,4-triazol-3-ylamino)benzoate
• 英文别名: ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate
• CAS: 1261496-24-5
• 化学式: C₁₁H₁₃N₅O₂
• 分子量: 247.257
• InChiKey: NAKYEOBMRWOIRI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  106
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-二甲氨基苯甲酰氯 、 ethyl 3-(5-amino-1H-1,2,4-triazol-3-ylamino)benzoate 在 吡啶 作用下， 生成 ethyl 3-(5-amino-1-(4-(dimethylamino)benzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
  参考文献：
  名称：

  Diamino-1,2,4-triazole derivatives are selective inhibitors of TYK2 and JAK1 over JAK2 and JAK3

  摘要：

  Tyrosine kinase 2 (TYK2) is required for signaling of interleukin-23 (IL-23), which plays a key role in rheumatoid arthritis. Presented is the design and synthesis of 1,2,4-triazoles, and the evaluation of their inhibitory activity against the Janus associated kinases TYK2 and JAKs 1-3. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.026
• 作为产物：
  描述：

  ethyl 3-(((cyanoimino)(phenoxy)methyl)amino)benzoate 在 肼 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以175 mg的产率得到ethyl 3-(5-amino-1H-1,2,4-triazol-3-ylamino)benzoate
  参考文献：
  名称：

  Diamino-1,2,4-triazole derivatives are selective inhibitors of TYK2 and JAK1 over JAK2 and JAK3

  摘要：

  Tyrosine kinase 2 (TYK2) is required for signaling of interleukin-23 (IL-23), which plays a key role in rheumatoid arthritis. Presented is the design and synthesis of 1,2,4-triazoles, and the evaluation of their inhibitory activity against the Janus associated kinases TYK2 and JAKs 1-3. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.026

文献信息

• Diamino-1,2,4-triazole derivatives are selective inhibitors of TYK2 and JAK1 over JAK2 and JAK3
  作者：Jeremiah P. Malerich、Jennifer S. Lam、Barry Hart、Richard M. Fine、Boris Klebansky、Mary J. Tanga、Annalisa D’Andrea

  DOI：10.1016/j.bmcl.2010.10.026

  日期：2010.12

  Tyrosine kinase 2 (TYK2) is required for signaling of interleukin-23 (IL-23), which plays a key role in rheumatoid arthritis. Presented is the design and synthesis of 1,2,4-triazoles, and the evaluation of their inhibitory activity against the Janus associated kinases TYK2 and JAKs 1-3. (C) 2010 Elsevier Ltd. All rights reserved.