| 1333393-85-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• CAS: 1333393-85-3
• 化学式: C₁₅H₁₅N₅O
• 分子量: 281.317
• InChiKey: JBJQJLVSMUIDKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.88
• 重原子数：
  21.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  78.85
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  、 (E)-2-(3-chlorophenyl)ethenesulfonyl chloride 在 sodium carbonate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 3.0h， 以64%的产率得到(E)-2-(3-chlorophenyl)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]ethenesulfonamide
  参考文献：
  名称：

  Synthesis and biochemical evaluation of triazole/tetrazole-containing sulfonamides against thrombin and related serine proteases

  摘要：

  A small library of 25 triazole/tetrazole-based sulfonamides have been synthesized and further evaluated for their inhibitory activity against thrombin, trypsin, tryptase and chymase. In general, the triazole-based sulfonamides inhibited thrombin more efficiently than the tetrazole counterparts. Particularly, compound 26 showed strong thrombin inhibition (K-i = 880 nM) and significant selectivity against other human related serine proteases like trypsin (K-i = 729 mu M). Thrombin binding affinity of the same compound was determined by ITC and demonstrated that the binding of this new triazole-based scaffold is enthalpically driven, making it a good candidate for further development. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.023
• 作为产物：
  描述：

  3-羟基苯基氨基甲酸叔丁酯 在 copper(ll) sulfate pentahydrate 、 potassium carbonate 、 sodium ascorbate 、 三氟乙酸 、 sodium iodide 作用下， 以 乙醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 71.5h， 生成
  参考文献：
  名称：

  Synthesis and biochemical evaluation of triazole/tetrazole-containing sulfonamides against thrombin and related serine proteases

  摘要：

  A small library of 25 triazole/tetrazole-based sulfonamides have been synthesized and further evaluated for their inhibitory activity against thrombin, trypsin, tryptase and chymase. In general, the triazole-based sulfonamides inhibited thrombin more efficiently than the tetrazole counterparts. Particularly, compound 26 showed strong thrombin inhibition (K-i = 880 nM) and significant selectivity against other human related serine proteases like trypsin (K-i = 729 mu M). Thrombin binding affinity of the same compound was determined by ITC and demonstrated that the binding of this new triazole-based scaffold is enthalpically driven, making it a good candidate for further development. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.023