cis-3-phenyl-2-thiocarbamoyl-3,3a,4,5,6,7-hexahydro-2H-indazole | 96814-34-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: cis-3-phenyl-2-thiocarbamoyl-3,3a,4,5,6,7-hexahydro-2H-indazole
• 英文别名: (3R,3aR)-3-phenyl-3,3a,4,5,6,7-hexahydroindazole-2-carbothioamide
• CAS: 96814-34-5
• 化学式: C₁₄H₁₇N₃S
• 分子量: 259.375
• InChiKey: UASHEUJECDDLKU-AAEUAGOBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.83
• 重原子数：
  18.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  41.62
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  cis-3-phenyl-2-thiocarbamoyl-3,3a,4,5,6,7-hexahydro-2H-indazole 、 碘甲烷 以 乙醇 为溶剂， 反应 2.0h， 以58%的产率得到
  参考文献：
  名称：

  2-Substituted indazoles. Synthesis and antimicrobial activity

  摘要：

  2-Isothiocarbamoyl substituted fused pyrazolines and their S-alkvl derivatives were prepared as potentially antimicrobial agents. Conventional methods were used to synthesize the novel derivatives starting from cyclic unsaturated ketones and thiosemicarbazide under acidic catalyst. These cyclizations yielded only one diastereoisomer of 3-H, 3a-H cis. The alkylations were performed applying alkyl halides. The structures of the new compounds, including configurations and conformations, were elucidated by NMR spectroscopy, also making use of 2D-HSC, DEFT and DNOE measurements. The S-alkyl derivatives were evaluated for activity against Gram-negative and Gram-positive bacteria and their in vitro toxicity was determined on HeLa cells. The structure-activity relationship was also studied. (C) 1999 Editions scientifiques et medicales Elsevier SAS.

  DOI：

  10.1016/s0223-5234(99)00120-8
• 作为产物：
  描述：

  氨基硫脲 、 2-苄烯基环己酮 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以92%的产率得到cis-3-phenyl-2-thiocarbamoyl-3,3a,4,5,6,7-hexahydro-2H-indazole
  参考文献：
  名称：

  Lorand, Tamas; Szabo, Dezsoe; Foeldesi, Andras, Journal of the Chemical Society. Perkin transactions I, 1985, p. 481 - 486

  摘要：

  DOI：

文献信息

• LORAND, T.;SZABO, D.;FOELDESI, A.;PARKANYI, L.;KALMAN, A.;NESZMELYI, A., J. CHEM. SOC. PERKIN TRANS., 1985, N 3, 481-486
  作者：LORAND, T.、SZABO, D.、FOELDESI, A.、PARKANYI, L.、KALMAN, A.、NESZMELYI, A.

  DOI：——

  日期：——
• 2-Substituted indazoles. Synthesis and antimicrobial activity
  作者：Tamás Lóránd、Béla Kocsis、Levente Emôdy、Pál Sohár

  DOI：10.1016/s0223-5234(99)00120-8

  日期：1999.11

  2-Isothiocarbamoyl substituted fused pyrazolines and their S-alkvl derivatives were prepared as potentially antimicrobial agents. Conventional methods were used to synthesize the novel derivatives starting from cyclic unsaturated ketones and thiosemicarbazide under acidic catalyst. These cyclizations yielded only one diastereoisomer of 3-H, 3a-H cis. The alkylations were performed applying alkyl halides. The structures of the new compounds, including configurations and conformations, were elucidated by NMR spectroscopy, also making use of 2D-HSC, DEFT and DNOE measurements. The S-alkyl derivatives were evaluated for activity against Gram-negative and Gram-positive bacteria and their in vitro toxicity was determined on HeLa cells. The structure-activity relationship was also studied. (C) 1999 Editions scientifiques et medicales Elsevier SAS.
• Lorand, Tamas; Szabo, Dezsoe; Foeldesi, Andras, Journal of the Chemical Society. Perkin transactions I, 1985, p. 481 - 486
  作者：Lorand, Tamas、Szabo, Dezsoe、Foeldesi, Andras、Parkanyi, Laszlo、Kalman, Alajos、Neszmelyi, Andras

  DOI：——

  日期：——