3-氨基-4-吡唑甲酰胺半硫酸盐 | 102587-13-3

• 分子结构分类: 无机化合物
• 中文名称: 3-氨基-4-吡唑甲酰胺半硫酸盐
• 英文名称: 3-amino-4-pyrazolecarboxamide hemisulfate
• 英文别名: 5-amino-3H-pyrazole-4-carboxamide;sulfuric acid
• CAS: 102587-13-3
• 化学式: 2C₄H₆N₄O*H₂O₄S
• 分子量: 350.315
• InChiKey: FCKMGGZJSJAVPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.54
• 重原子数：
  14.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  168.43
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-氨基-4-吡唑甲酰胺半硫酸盐 在 sodium nitrite 作用下， 反应 0.33h， 以49%的产率得到5-重氮咪唑-4-甲酰胺
  参考文献：
  名称：

  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

  摘要：

  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.

  DOI：

  10.1021/jm00158a041