1-(2,4-difluorophenyl)-2-(5-{2-[4-(2-n-butoxyphenyl)piperazin-1-yl]ethyl}tetrazol-1-yl)propan-1-one | 740832-66-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2,4-difluorophenyl)-2-(5-{2-[4-(2-n-butoxyphenyl)piperazin-1-yl]ethyl}tetrazol-1-yl)propan-1-one
• 英文别名: 2-[5-[2-[4-(2-Butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(2,4-difluorophenyl)propan-1-one
• CAS: 740832-66-0
• 化学式: C₂₆H₃₂F₂N₆O₂
• 分子量: 498.576
• InChiKey: PMWKUZYWHPLXJL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  36
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  76.4
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1-(2,4-difluorophenyl)-2-(5-{2-[4-(2-n-butoxyphenyl)piperazin-1-yl]ethyl}tetrazol-1-yl)propan-1-one 在 sodium hydride 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.5h， 生成 3-(5-{2-[4-(2-Butoxy-phenyl)-piperazin-1-yl]-ethyl}-tetrazol-1-yl)-2-(2,4-difluoro-phenyl)-1-[1,2,4]triazol-1-yl-butan-2-ol
  参考文献：
  名称：

  Synthesis of novel substituted tetrazoles having antifungal activity

  摘要：

  In an effort to find potent antifungal agents, a variety of triazole derivatives with a 5-substituted tetrazole structure 6, 7, 12 and 14 were prepared and evaluated for antifungal activity against Candida spp., Cryptococcus neoformans, and Aspergilhis spp. in vitro. The location of the methyl group at the C-3 of compounds 12 and 14 has been demonstrated to be a key structural element of antifungal potency. (C) 2004 Elsevier SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2004.03.004
• 作为产物：
  描述：

  2-氯-1-(2,4-二氟苯基)-1-丙酮 、 1-(2-butoxyphenyl)-4-[2-(1H-tetrazol-5-yl)-ethyl]-piperazine 在 sodium hydride 作用下， 以 二甲基亚砜 为溶剂， 反应 6.0h， 以68%的产率得到1-(2,4-difluorophenyl)-2-(5-{2-[4-(2-n-butoxyphenyl)piperazin-1-yl]ethyl}tetrazol-2-yl)propan-1-one
  参考文献：
  名称：

  Synthesis of novel substituted tetrazoles having antifungal activity

  摘要：

  In an effort to find potent antifungal agents, a variety of triazole derivatives with a 5-substituted tetrazole structure 6, 7, 12 and 14 were prepared and evaluated for antifungal activity against Candida spp., Cryptococcus neoformans, and Aspergilhis spp. in vitro. The location of the methyl group at the C-3 of compounds 12 and 14 has been demonstrated to be a key structural element of antifungal potency. (C) 2004 Elsevier SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2004.03.004

文献信息

• Synthesis of novel substituted tetrazoles having antifungal activity
  作者：Ram Shankar Upadhayaya、Sanjay Jain、Neelima Sinha、Nawal Kishore、Ramesh Chandra、Sudershan K Arora

  DOI：10.1016/j.ejmech.2004.03.004

  日期：2004.7

  In an effort to find potent antifungal agents, a variety of triazole derivatives with a 5-substituted tetrazole structure 6, 7, 12 and 14 were prepared and evaluated for antifungal activity against Candida spp., Cryptococcus neoformans, and Aspergilhis spp. in vitro. The location of the methyl group at the C-3 of compounds 12 and 14 has been demonstrated to be a key structural element of antifungal potency. (C) 2004 Elsevier SAS. All rights reserved.