1-(4-fluorophenyl)-5,5-dimethyl-8-nitro-4,5-dihydro-1H-benzo[g]indazole | 1374788-00-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 1-(4-fluorophenyl)-5,5-dimethyl-8-nitro-4,5-dihydro-1H-benzo[g]indazole
• 英文别名: 1-(4-fluorophenyl)-5,5-dimethyl-8-nitro-4H-benzo[g]indazole
• CAS: 1374788-00-7
• 化学式: C₁₉H₁₆FN₃O₂
• 分子量: 337.353
• InChiKey: MYNGOLXEMAECPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  25
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  63.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(4-fluorophenyl)-5,5-dimethyl-8-nitro-4,5-dihydro-1H-benzo[g]indazole 在 吡啶 、 palladium 10% on activated carbon 作用下， 以 乙酸乙酯 为溶剂， 反应 24.0h， 生成 N-(1-(4-fluorophenyl)-5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazol-8-yl)benzenesulfonamide
  参考文献：
  名称：

  Conformationally restricted novel pyrazole derivatives: Synthesis of 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles as a new class of PDE4 inhibitors

  摘要：

  A number of novel 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles based on a conformationally restricted pyrazole framework have been designed as potential inhibitors of PDE4. All these compounds were readily prepared by using simple chemistry strategy. The in vitro PDE4B inhibitory properties and molecular modeling studies of some of the compounds synthesized along with the X-ray single crystal data of a representative compound is presented. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.029
• 作为产物：
  描述：

  3,4-二氢-4,4-二甲基-7-硝基-萘-1(2H)-酮 以 乙醇 、 甲苯 为溶剂， 反应 4.0h， 生成 1-(4-fluorophenyl)-5,5-dimethyl-8-nitro-4,5-dihydro-1H-benzo[g]indazole
  参考文献：
  名称：

  Conformationally restricted novel pyrazole derivatives: Synthesis of 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles as a new class of PDE4 inhibitors

  摘要：

  A number of novel 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles based on a conformationally restricted pyrazole framework have been designed as potential inhibitors of PDE4. All these compounds were readily prepared by using simple chemistry strategy. The in vitro PDE4B inhibitory properties and molecular modeling studies of some of the compounds synthesized along with the X-ray single crystal data of a representative compound is presented. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.029

文献信息

• Conformationally restricted novel pyrazole derivatives: Synthesis of 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles as a new class of PDE4 inhibitors
  作者：T. Shyamsunder Reddy、K. Shiva Kumar、Chandana L.T. Meda、Ajit Kandale、D. Rambabu、G. Rama Krishna、C. Hariprasad、V. Venugopala Rao、S. Venkataiah、C. Malla Reddy、A. Naidu、P.K. Dubey、Kishore V.L. Parsa、Manojit Pal

  DOI：10.1016/j.bmcl.2012.03.029

  日期：2012.5

  A number of novel 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles based on a conformationally restricted pyrazole framework have been designed as potential inhibitors of PDE4. All these compounds were readily prepared by using simple chemistry strategy. The in vitro PDE4B inhibitory properties and molecular modeling studies of some of the compounds synthesized along with the X-ray single crystal data of a representative compound is presented. (C) 2012 Elsevier Ltd. All rights reserved.