4,5-diphenyl-2-[4-(perhydroazepino)-2-butynyl]-2,4-dihydro-3H-1,2,4-triazol-3-one | 1351071-26-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4,5-diphenyl-2-[4-(perhydroazepino)-2-butynyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
• 英文别名: 2-[4-(Azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one；2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
• CAS: 1351071-26-5
• 化学式: C₂₄H₂₆N₄O
• 分子量: 386.497
• InChiKey: SLFPNJKCCHNBKR-UHFFFAOYSA-N

物化性质

• 熔点：
  68-70 °C
• 沸点：
  523.5±60.0 °C(predicted)
• 密度：
  1.13±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-溴甲基-2-氯-4-甲基磺酰苯 在 copper(l) chloride 、 potassium hydroxide 作用下， 以 1,4-二氧六环 、 乙醇 、 水 为溶剂， 反应 4.08h， 生成 4,5-diphenyl-2-[4-(perhydroazepino)-2-butynyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
  参考文献：
  名称：

  Synthesis and antimicrobial evaluation of 4,5-diaryl-2-[4-(t-amino)-2-butynyl]-2,4-dihydro-3H-1,2,4-triazol-3-ones

  摘要：

  A series of 4,5-diaryl-2-[4-(t-amino)-2-butynyl]-2,4-dihydro-3H-1,2,4-triazol-3-ones were synthesized and characterized by infrared spectrum (IR), H-1-NMR spectra and elemental analyses. Investigation of their antimicrobial activity was performed. Antimicrobial activity profile of the title compounds were evaluated against Gram- positive bacteria, Gram-negative bacteria and fungi. The synthesized compounds displayed different degrees of antimicrobial activities as shown in Table 3. Compound 12 was the most active one. This may be attributed to 4,5-diphenylsubstituent on the triazoline-3-one ring and the nature of the amino groups at terminal acetylenic moiety.

  DOI：

  10.1007/s00044-011-9840-9

文献信息

• Synthesis and antimicrobial evaluation of 4,5-diaryl-2-[4-(t-amino)-2-butynyl]-2,4-dihydro-3H-1,2,4-triazol-3-ones
  作者：E. N. Al-kaissi、N. F. Al-Ghrary、N. K. Al-Kaisi、A. Al-Shamma、Z. Muhi-eldeen

  DOI：10.1007/s00044-011-9840-9

  日期：2012.11

  A series of 4,5-diaryl-2-[4-(t-amino)-2-butynyl]-2,4-dihydro-3H-1,2,4-triazol-3-ones were synthesized and characterized by infrared spectrum (IR), H-1-NMR spectra and elemental analyses. Investigation of their antimicrobial activity was performed. Antimicrobial activity profile of the title compounds were evaluated against Gram- positive bacteria, Gram-negative bacteria and fungi. The synthesized compounds displayed different degrees of antimicrobial activities as shown in Table 3. Compound 12 was the most active one. This may be attributed to 4,5-diphenylsubstituent on the triazoline-3-one ring and the nature of the amino groups at terminal acetylenic moiety.