methyl 3-[[3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-pyrazol-5-yl]methylamino]cyclohexane-1-carboxylate | 722493-70-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methyl 3-[[3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-pyrazol-5-yl]methylamino]cyclohexane-1-carboxylate
• CAS: 722493-70-1
• 化学式: C₂₀H₂₃Cl₂N₃O₂
• 分子量: 408.328
• InChiKey: AFUYHVGHOMOIJA-FNORWQNLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  27
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  67
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  methyl 3-[[3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-pyrazol-5-yl]methylamino]cyclohexane-1-carboxylate 以 甲醇 为溶剂， 生成 methyl 3-[[3-[(Z)-2-(3,4-dichlorophenyl)ethenyl]-1H-pyrazol-5-yl]methylamino]cyclohexane-1-carboxylate
  参考文献：
  名称：

  Potent DNA gyrase inhibitors; novel 5-vinylpyrazole analogues with Gram-positive antibacterial activity

  摘要：

  In this study, we designed and synthesized novel 5-vinylpyrazole analogues by decreasing the lipophilicity of the parent compounds 1a,b; 3-[(3-methoxycarbonyl)cyclohexylaminomethyl]indazoles while keeping the van der Waals interaction with the lipophilic area of DNA gyrase B. The selected compound 8bb exhibited good antibacterial activity against staphylococci and enterococci, including multi-drug resistant strains. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.045
• 作为产物：
  描述：

  4-(3,4-二氯苯基)丁-3-烯-2-酮 在 lithium aluminium tetrahydride 、 草酰氯 、 sodium ethanolate 、 肼 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 、 乙醇 、 二氯甲烷 、 氯仿 为溶剂， 生成 methyl 3-[[3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-pyrazol-5-yl]methylamino]cyclohexane-1-carboxylate
  参考文献：
  名称：

  Potent DNA gyrase inhibitors; novel 5-vinylpyrazole analogues with Gram-positive antibacterial activity

  摘要：

  In this study, we designed and synthesized novel 5-vinylpyrazole analogues by decreasing the lipophilicity of the parent compounds 1a,b; 3-[(3-methoxycarbonyl)cyclohexylaminomethyl]indazoles while keeping the van der Waals interaction with the lipophilic area of DNA gyrase B. The selected compound 8bb exhibited good antibacterial activity against staphylococci and enterococci, including multi-drug resistant strains. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.045