7H-吡唑并[3,4-d][1,2,3]三嗪-4-基(2-氯乙基)氨基甲酸酯 | 102587-14-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 7H-吡唑并[3,4-d][1,2,3]三嗪-4-基(2-氯乙基)氨基甲酸酯
• 英文名称: (2-Chloro-ethyl)-carbamic acid 7H-pyrazolo[3,4-d][1,2,3]triazin-4-yl ester
• 英文别名: 7H-pyrazolo[3,4-d]triazin-4-yl N-(2-chloroethyl)carbamate
• CAS: 102587-14-4
• 化学式: C₇H₇ClN₆O₂
• 分子量: 242.625
• InChiKey: QDHAZSXQIXNQMM-UHFFFAOYSA-N

物化性质

• 密度：
  1.87±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  106
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-重氮咪唑-4-甲酰胺 、 氯乙基异氰酸酯 生成 7H-吡唑并[3,4-d][1,2,3]三嗪-4-基(2-氯乙基)氨基甲酸酯
  参考文献：
  名称：

  CHENG C. C.; ELSLAGER E. F.; WERBEL L. M.; PRIEBE S. R.; LEOPOLD W. R., J. MED. CHEM., 29,(1986) N 8, 1544-1547

  摘要：

  DOI：

文献信息

• Pyrazole derivatives. 5. Synthesis and antineoplastic activity of 3-(2-chloroethyl)-3,4-dihydro-4-oxopyrazolo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide and related compounds
  作者：C. C. Cheng、Edward F. Elslager、Leslie M. Werbel、Wilbur R. Leopold

  DOI：10.1021/jm00158a041

  日期：1986.8

  Two pyrazolotetrazine derivatives were synthesized as the analogous prodrugs of the light-sensitive antineoplastic agents dacarbazine and BIC. Both the pyrazole derivatives are stable under ordinary light illumination. Biological evaluation of these pyrazoles revealed that the compound containing a 2-chloroethyl function (6a) demonstrated good antineoplastic activity in experimental animals, but the one containing a methyl function (6b) was inactive. The inactivity of compound 6b may suggest that compound 6a and related imidazotetrazines may simply act as biological alkylating agents per se rather than as prodrugs. The information could also imply that the postulated dealkylation mechanism for the triazene derivatives should be reexamined.