4-[6-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridin-3-yl]-2-propan-2-yl-1,2,4-triazol-3-one | 1431884-15-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-[6-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridin-3-yl]-2-propan-2-yl-1,2,4-triazol-3-one
• CAS: 1431884-15-9
• 化学式: C₂₆H₃₁F₂N₉O₂
• 分子量: 539.588
• InChiKey: ZEZDSXRFCUDMSY-NIYFSFCBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.98
• 重原子数：
  39.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  110.13
• 氢给体数：
  1.0
• 氢受体数：
  11.0

反应信息

• 作为产物：
  描述：

  tert-butyl 4-(5-(5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)pyridin-2-yl)piperazine-1-carboxylate 在 lithium perchlorate 、 caesium carbonate 、 三氟乙酸 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 4-[6-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridin-3-yl]-2-propan-2-yl-1,2,4-triazol-3-one
  参考文献：
  名称：

  Design and synthesis of novel antifungal triazole derivatives with good activity and water solubility

  摘要：

  In order to find novel antifungal agents with good activity and aqueous solubility, a series of SYN-2869 analogues containing a pyridine ring were synthesized and evaluated for their in vitro antifungal activity and water solubility. The results indicated that some compounds showed potent activity against six pathogenic fungi. In particular, the analogue 17a having an isobutyl substitution on the triazolone exhibited significant broad spectrum antifungal activity. In addition, the water solubility of compound 17a was sufficiently improved over SYN-2869. (C) 2013 Yu-She Yang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.01.047