4,4-二甲基-2-(1,2,4-三唑-1-基)戊-1-烯-3-酮 | 104940-88-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4,4-二甲基-2-(1,2,4-三唑-1-基)戊-1-烯-3-酮
• 英文名称: 4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-one
• 英文别名: 1-Penten-3-one, 4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-；4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
• CAS: 104940-88-7
• 化学式: C₉H₁₃N₃O
• 分子量: 179.222
• InChiKey: RGGXVDKXZOPPIV-UHFFFAOYSA-N

物化性质

• 沸点：
  90-92 °C(Press: 0.2 Torr)
• 密度：
  1.06±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  47.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4,4-二甲基-2-(1,2,4-三唑-1-基)戊-1-烯-3-酮 在 一水合肼 作用下， 以 乙醚 、 乙醇 为溶剂， 生成 5-tert-butyl-N-(4-chlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide
  参考文献：
  名称：

  新型 4-(1,2,4-Triazol-1-yl)-2-pyrazolines 及其衍生物的简便合成

  摘要：

  摘要 在研究 1-苯基氨基甲酰基-2-吡唑啉和 1,2,4-三唑类化合物的强力杀虫和杀菌特性后，发现了多种新型 4-(1,2,4-三唑-1-基)-吡唑啉和它们的衍生物以良好的收率制备。这些化合物的结构经 1H NMR、MS、IR 和元素分析证实。

  DOI：

  10.1081/scc-120018754
• 作为产物：
  描述：

  1-溴频哪酮 在 乙酸酐 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 0.75h， 生成 4,4-二甲基-2-(1,2,4-三唑-1-基)戊-1-烯-3-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

• ABSCINAZOLE
  申请人：NATIONAL UNIVERSITY CORPORATION SHIZUOKA UNIVERSITY

  公开号：US20170290335A1

  公开（公告）日：2017-10-12

  A compound represented by formula (I) or a salt thereof has an inhibitory action on abscisic acid 8′-hydroxylase CYP707A. The compound or a salt thereof can be used as a plant growth regulator. wherein R is a C1-6 alkyl group, and the C1-6 alkyl group optionally have a substituent selected from the group consisting of a halogen atom and a C1-6 alkoxy group.

  由公式（I）表示的化合物或其盐对脱落酸8'-羟基化酶CYP707A具有抑制作用。该化合物或其盐可用作植物生长调节剂。其中R为C1-6烷基基团，C1-6烷基基团可选择地具有来自卤原子和C1-6烷氧基团的取代基。
• 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：——
• US4871389A
  申请人：——

  公开号：US4871389A

  公开（公告）日：1989-10-03
• US9820487B2
  申请人：——

  公开号：US9820487B2

  公开（公告）日：2017-11-21
• 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.