4-(5-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)benzonitrile | 1215007-04-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(5-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)benzonitrile
• CAS: 1215007-04-7
• 化学式: C₁₇H₁₄N₄O
• 分子量: 290.324
• InChiKey: QGKCGUHQVPHSDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.0
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  76.86
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-(5-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)benzonitrile 在 水 、 双氧水 、 sodium hydroxide 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以90%的产率得到4-(5-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)benzamide
  参考文献：
  名称：

  Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy

  摘要：

  New, selective 3-aminopyrazole based MK2-inhibitors were discovered by scaffold hopping strategy. The new derivatives proved to inhibit intracellular phosphorylation of hsp27 as well as LPS-induced TNF alpha release in cells. In addition, selected derivative 14e also inhibited LPS-induced TNF alpha release in vivo. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.138
• 作为产物：
  描述：

  4-(1-cyano-2-hydroxyethenyl)benzonitrile 、 4-甲氧基苯肼盐酸盐 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以46%的产率得到4-(5-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)benzonitrile
  参考文献：
  名称：

  Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy

  摘要：

  New, selective 3-aminopyrazole based MK2-inhibitors were discovered by scaffold hopping strategy. The new derivatives proved to inhibit intracellular phosphorylation of hsp27 as well as LPS-induced TNF alpha release in cells. In addition, selected derivative 14e also inhibited LPS-induced TNF alpha release in vivo. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.138