3-(1,2,4-三唑-1-基)丁-3-烯-2-酮 | 104940-87-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-(1,2,4-三唑-1-基)丁-3-烯-2-酮
• 英文名称: 3-[1,2,4]Triazol-1-yl-but-3-en-2-one
• 英文别名: 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-；3-(1,2,4-triazol-1-yl)but-3-en-2-one
• CAS: 104940-87-6
• 化学式: C₆H₇N₃O
• 分子量: 137.141
• InChiKey: JCNKYWSKIBJYHN-UHFFFAOYSA-N

物化性质

• 沸点：
  321.3±44.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  47.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为产物：
  描述：

  四甲基甲烷二胺 、 1-(1H-1,2,4-噻唑-1-基)乙酮 在 乙酸酐 作用下， 反应 0.25h， 生成 3-(1,2,4-三唑-1-基)丁-3-烯-2-酮
  参考文献：
  名称：

  Synthesis and antifungal activity of a series of novel 1,2-disubstituted propenones

  摘要：

  To find an antifungal agent other than those of the imidazole and triazole series, a new class of 1,2-disubstituted propenones I and II was prepared and tested for antifungal activity. Comparison of the structure-activity relationships showed that the conjugated structure of carbonyl and exomethylene groups in I and II plays an important role in potent antifungal activity. However, it is noteworthy that compounds 53, 54, and 56, which have a hydroxymethyl or methoxymethyl group instead of an exo-methylene group in I, also showed potent activity. Although many compounds exhibited strong antifungal activity in vitro, none showed activity in vivo of oral efficacy against subacute systemic candidiasis in mice.

  DOI：

  10.1021/jm00391a037

文献信息

• OGATA, MASARU;MATSUMOTO, HIROSHI;KIDA, SHIRO;SHIMIZU, SUMIO;TAWARA, KATSU+, J. MED. CHEM., 30,(1987) N 8, 1497-1502
  作者：OGATA, MASARU、MATSUMOTO, HIROSHI、KIDA, SHIRO、SHIMIZU, SUMIO、TAWARA, KATSU+

  DOI：——

  日期：——
• Synthesis and antifungal activity of a series of novel 1,2-disubstituted propenones
  作者：Masaru Ogata、Hiroshi Matsumoto、Shiro Kida、Sumio Shimizu、Katsuya Tawara、Yoshimi Kawamura

  DOI：10.1021/jm00391a037

  日期：1987.8

  To find an antifungal agent other than those of the imidazole and triazole series, a new class of 1,2-disubstituted propenones I and II was prepared and tested for antifungal activity. Comparison of the structure-activity relationships showed that the conjugated structure of carbonyl and exomethylene groups in I and II plays an important role in potent antifungal activity. However, it is noteworthy that compounds 53, 54, and 56, which have a hydroxymethyl or methoxymethyl group instead of an exo-methylene group in I, also showed potent activity. Although many compounds exhibited strong antifungal activity in vitro, none showed activity in vivo of oral efficacy against subacute systemic candidiasis in mice.