| 710947-00-5

• 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
• CAS: 710947-00-5
• 化学式: C₂₂H₁₇N₅O
• 分子量: 367.41
• InChiKey: KKDWDJHTTPGSLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.94
• 重原子数：
  28.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  76.62
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 、 双氧水 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以71%的产率得到4-[4-(4-Methoxy-phenyl)-5-pyridin-2-yl-[1,2,3]triazol-2-ylmethyl]-benzamide
  参考文献：
  名称：

  Synthesis and biological evaluation of novel 2-pyridinyl-[1,2,3]triazoles as inhibitors of transforming growth factor β1 type 1 receptor

  摘要：

  A series of 2-pyridinyl-[1,2,3]triazoles have been synthesized and evaluated for their ALK5 inhibitory activity in the luciferase reporter assays. Compound 8d showed significant ALK5 inhibition (SBE-luciferase activity, 25%; p3TP-luciferase activity, 17%) at a concentration of 5 muM that is comparable to that of SB-431542 (SBE-luciferase activity, 21%; p3TP-luciferase activity, 12%), but weak p38alpha MAP kinase inhibition (13%) at a concentration of 10 muM that is much lower than that of SB-431542 (54%). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.024
• 作为产物：
  描述：

  4-((4-bromo-5-iodo-2H-1,2,3-triazol-2-yl)methyl)benzonitrile 在 bis-triphenylphosphine-palladium(II) chloride 、 potassium phosphate monohydrate 作用下， 以 水 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Regioselective Synthesis of Polysubstituted N2-Alkyl/Aryl-1,2,3-Triazoles via 4-Bromo-5-iodo-1,2,3-triazole

  摘要：

  The regioselective N2-substitution of 4-bromo-5-iodo-1,2,3-triazole with alkyl/aryl halides in the presence of K2CO3 in DMF produced the desired 2-substituted 4-bromo-5-iodo-1,2,3-triazoles as a major products in good to excellent regioselectivity. Subsequent chemoselective Suzuki-Miyaura cross-coupling reaction of N2-substituted 4-bromo-5-iodo-1,2,3-triazoles provided polysubstituted 1,2,3-triazoles efficiently.

  DOI：

  10.1055/s-0031-1290770