2-(3-叔丁基-1H-1,2,4-三唑-5-基)乙腈 | 159827-21-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-(3-叔丁基-1H-1,2,4-三唑-5-基)乙腈
• 英文名称: (3-tert-butyl-1H-1,2,4-triazol-5-yl)acetonitrile
• 英文别名: 3-tert-butyl-5-cyanomethyl-1H-[1,2,4]triazole；2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetonitrile
• CAS: 159827-21-1
• 化学式: C₈H₁₂N₄
• 分子量: 164.21
• InChiKey: NTAYZNHPGDDSRH-UHFFFAOYSA-N

物化性质

• 熔点：
  110-112 °C
• 沸点：
  359.3±25.0 °C(Predicted)
• 密度：
  1.116±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  65.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(3-叔丁基-1H-1,2,4-三唑-5-基)乙腈 、 2-苯基乙酰乙酸乙酯 在 ammonium acetate 作用下， 反应 3.5h， 以33%的产率得到2-tert-butyl-7-methyl-5-oxo-6-phenyl-1,5-dihydro[1,2,4]-triazolo[1,5-a]pyridine-8-carbonitrile
  参考文献：
  名称：

  Novel antifungal agents: Triazolopyridines as inhibitors of β-1,6-glucan synthesis

  摘要：

  Preparations and in vitro antifungal activities of triazolopyridines, imidazopyridines, and a pyrazolopyridine were reported. Among those scaffolds, triazolopyridine was found to be the specific inhibitor of the synthesis of beta-1,6-glucan, an essential component of the fungal cell wall, and to show potent antifungal activities against several Candida species. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.06.096
• 作为产物：
  描述：

  氰乙酰肼 、 2,2-dimethylpropionimidic acid methyl ester hydrochloride 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 2.5h， 以63%的产率得到2-(3-叔丁基-1H-1,2,4-三唑-5-基)乙腈
  参考文献：
  名称：

  Novel antifungal agents: Triazolopyridines as inhibitors of β-1,6-glucan synthesis

  摘要：

  Preparations and in vitro antifungal activities of triazolopyridines, imidazopyridines, and a pyrazolopyridine were reported. Among those scaffolds, triazolopyridine was found to be the specific inhibitor of the synthesis of beta-1,6-glucan, an essential component of the fungal cell wall, and to show potent antifungal activities against several Candida species. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.06.096

文献信息

• Heterocyclic compounds having antifungal activity
  申请人：Kawakami Katsuhiro

  公开号：US20070191395A1

  公开（公告）日：2007-08-16

  A compound which can specifically or selectively expresses an antifungal activity with a broad spectrum, based on the functional mechanism of 1,6-β-glucan synthesis inhibition, is provided, and an antifungal agent which comprises such a compound, a salt thereof or a solvate thereof is provided. A compound represented by the following formula (I), a salt thereof or a solvate thereof.

  提供一种化合物，基于 1,6-β-葡聚糖合成抑制的功能机制，可以特异性或选择性地表达广谱的抗真菌活性，并提供一种包含该化合物、其盐或溶剂化物的抗真菌剂。化合物的结构式如下（I），其盐或溶剂化物。
• FUNGICIDAL HETEROCYCLIC COMPOUNDS
  申请人：DAIICHI PHARMACEUTICAL CO., LTD.

  公开号：EP1717238A1

  公开（公告）日：2006-11-02

  A compound which can specifically or selectively expresses an antifungal activity with a broad spectrum, based on the functional mechanism of 1,6-β-glucan synthesis inhibition, is provided, and an antifungal agent which comprises such a compound, a salt thereof or a solvate thereof is provided. A compound represented by the following formula (I), a salt thereof or a solvate thereof.

  本发明提供了一种基于抑制 1，6-β-葡聚糖合成的功能机理，能特异性或选择性地表达广谱抗真菌活性的化合物，并提供了一种包含这种化合物、其盐或其溶液的抗真菌剂。由下式（I）代表的化合物、其盐或其溶液。
• EP1717238
  申请人：——

  公开号：——

  公开（公告）日：——
• Novel antifungal agents: Triazolopyridines as inhibitors of β-1,6-glucan synthesis
  作者：Jun-ichi Kuroyanagi、Kazuo Kanai、Yuuichi Sugimoto、Tetsunori Fujisawa、Chikanori Morita、Takashi Suzuki、Katsuhiro Kawakami、Makoto Takemura

  DOI：10.1016/j.bmc.2010.06.096

  日期：2010.8

  Preparations and in vitro antifungal activities of triazolopyridines, imidazopyridines, and a pyrazolopyridine were reported. Among those scaffolds, triazolopyridine was found to be the specific inhibitor of the synthesis of beta-1,6-glucan, an essential component of the fungal cell wall, and to show potent antifungal activities against several Candida species. (C) 2010 Elsevier Ltd. All rights reserved.