5-amino-3-(cyanomethyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carbonitrile | 364728-03-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 5-amino-3-(cyanomethyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carbonitrile
• 英文别名: 5-amino-3-(cyanomethyl)-1-(2-pyridinyl)-1H-pyrazole-4-carbonitrile；5-amino-3-(cyanomethyl)-1-pyridin-2-ylpyrazole-4-carbonitrile
• CAS: 364728-03-0
• 化学式: C₁₁H₈N₆
• 分子量: 224.225
• InChiKey: IGHFKCDHEXXDKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-肼吡啶 、 丙二腈 在 silica gel 、 氯仿 、 chloroform methanol 作用下， 以 乙醇 为溶剂， 反应 12.0h， 以to give the title compound (12.5 g, 37% yield)的产率得到5-amino-3-(cyanomethyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carbonitrile
  参考文献：
  名称：

  Condensed pyrazole derivatives, process for producing the same and use thereof

  摘要：

  用于抑制Th2选择性免疫反应的新型药物组合物和用于抑制环氧合酶的药物组合物，其中所述药物组合物包括由通式（I）表示的紧缩吡唑衍生物或其盐。

  公开号：

  US06949648B2

文献信息

• CONDENSED PYRAZOLE DERIVATIVES, PROCESS FOR PRODUCING THE SAME AND USE THEREOF
  申请人：TAKEDA CHEMICAL INDUSTRIES, LTD.

  公开号：EP1270572A1

  公开（公告）日：2003-01-02

  Novel pharmaceutical compositions for inhibiting Th2-selective immune response and pharmaceutical compositions for inhibiting cyclooxygenase comprising condensed pyrazole derivatives represented by the general formula (I): or salts thereof.

  用于抑制 Th2 选择性免疫反应的新型药物组合物和用于抑制环氧化酶的药物组合物，包含由通式（I）代表的缩合吡唑衍生物： 或其盐类。
• Experimental Testing of Quantum Mechanical Predictions of Mutagenicity: Aminopyrazoles
  作者：Andrew G. Leach、William McCoull、Andrew Bailey、Peter Barton、Christine Mee、Eleanor Rosevere

  DOI：10.1021/tx3005136

  日期：2013.5.20

  A computational method for predicting the likelihood of aromatic amines being active in the Ames test for mutagenicity was trialed on a set of aminopyrazoles. A virtual array of compounds was generated from the available sets of hydrazines and alpha-cyanoaldehydes (or ketones) and quantum mechanical calculations used to compute a probability of being active in the Ames test. The compounds selected for synthesis and testing were not based on the predictions and so spanned the range of predicted probabilities. The subsequently generated results of the Ames test were in good correspondence with the predictions and confirm this approach as a useful means of predicting likely mutagenic risk.
• US6949648B2
  申请人：——

  公开号：US6949648B2

  公开（公告）日：2005-09-27
• Condensed pyrazole derivatives, process for producing the same and use thereof
  申请人：——

  公开号：US20030187014A1

  公开（公告）日：2003-10-02

  Novel pharmaceutical compositions for inhibiting Th2-selective immune response and pharmaceutical compositions for inhibiting cyclooxygenase comprising condensed pyrazole derivatives represented by the general formula (I): 1 or salts thereof.

  用于抑制Th2选择性免疫应答的新型药物组合物和包括由一般式(I)表示的紧缩吡唑烷衍生物的药物组合物，或其盐。