2-chloro-4-[5-(4-fluorophenyl)-2H-triazol-4-yl]pyrimidine | 570376-21-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-chloro-4-[5-(4-fluorophenyl)-2H-triazol-4-yl]pyrimidine
• CAS: 570376-21-5
• 化学式: C₁₂H₇ClFN₅
• 分子量: 275.672
• InChiKey: KFGVZOZBQODLQC-UHFFFAOYSA-N

物化性质

• 沸点：
  499.6±35.0 °C(Predicted)
• 密度：
  1.471±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  67.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-chloro-4-[5-(4-fluorophenyl)-2H-triazol-4-yl]pyrimidine 在 sodium hydride 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 4-[1-(Ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine
  参考文献：
  名称：

  The development of new triazole based inhibitors of tumor necrosis factor-α (TNF-α) production

  摘要：

  4-Aryl-5-pyridyl and 4-aryl-5-pyrimidyl based inhibitors of TNF-alpha production, which contain a novel triazole 5-member heterocyclic core, are described. Many pyridyl triazoles containing either an alkyl ether or a substituted aryl side chain on the triazole core showed sub-micromolar activity against LPS-induced TNF-alpha, while pyrimidyl triazoles containing an ethoxymethyl side chain exhibited even better inhibitory activity. Secondary screening data are presented for the pyrimidyl triazoles. Triazole 14e combined excellent potency with good oral bioavailability in the rat. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00238-5
• 作为产物：
  描述：

  2-氯-4-(4-氟-苯基乙炔基)-嘧啶 在 sodium azide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-chloro-4-[5-(4-fluorophenyl)-2H-triazol-4-yl]pyrimidine
  参考文献：
  名称：

  The development of new triazole based inhibitors of tumor necrosis factor-α (TNF-α) production

  摘要：

  4-Aryl-5-pyridyl and 4-aryl-5-pyrimidyl based inhibitors of TNF-alpha production, which contain a novel triazole 5-member heterocyclic core, are described. Many pyridyl triazoles containing either an alkyl ether or a substituted aryl side chain on the triazole core showed sub-micromolar activity against LPS-induced TNF-alpha, while pyrimidyl triazoles containing an ethoxymethyl side chain exhibited even better inhibitory activity. Secondary screening data are presented for the pyrimidyl triazoles. Triazole 14e combined excellent potency with good oral bioavailability in the rat. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00238-5