2-[3-Chloro-4-(4-chloro-benzyl)-phenyl]-2H-[1,2,4]triazine-3,5-dione | 133648-84-7

• 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: 2-[3-Chloro-4-(4-chloro-benzyl)-phenyl]-2H-[1,2,4]triazine-3,5-dione
• 英文别名: 2-[3-Chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione
• CAS: 133648-84-7
• 化学式: C₁₆H₁₁Cl₂N₃O₂
• 分子量: 348.188
• InChiKey: YHHAXGIUYARGGZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  61.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-[3-氯-4-(4-氯苯甲酰基)苯基]-1,2,4-三嗪-3,5-二酮 在 三乙基硅烷 作用下， 以 三氟乙酸 为溶剂， 反应 48.0h， 以59%的产率得到2-[3-Chloro-4-(4-chloro-benzyl)-phenyl]-2H-[1,2,4]triazine-3,5-dione
  参考文献：
  名称：

  Linear discriminant and multiple regression analyses of anticoccidial triazines

  摘要：

  Quantitative structure - activity relationships among some anticoccidial 2-(substituted-phenyl)-1,2,4-triazine-3,5-(2H,4H)-diones were studied by multiple regression analysis (MRA, the Hansch approach) and by linear discriminant analysis (LDA). With MRA the potencies of these compounds are correlated with their reverse-phase HPLC retention times and their H-1 NMR chemical shifts at the 6-position. While the coefficients of the variable terms are significant, the moderate R2 (0.56) of the correlating equation suggests that predictions made from this analysis are not likely to be accurate. LDA supports the idea that these descriptors are related to potency, but the discriminant function does not lead to good classification. However, when coupled with a graphic display of the results, LDA gives a more immediate sense of the synthetic direction to take when seeking highly potent analogues. It is apparent that other important but not yet identified factors also play a role in determining the potencies of these compounds.

  DOI：

  10.1021/jm00110a023

文献信息

• Linear discriminant and multiple regression analyses of anticoccidial triazines
  作者：James W. McFarland、Christopher B. Cooper、Deborah M. Newcomb

  DOI：10.1021/jm00110a023

  日期：1991.6

  Quantitative structure - activity relationships among some anticoccidial 2-(substituted-phenyl)-1,2,4-triazine-3,5-(2H,4H)-diones were studied by multiple regression analysis (MRA, the Hansch approach) and by linear discriminant analysis (LDA). With MRA the potencies of these compounds are correlated with their reverse-phase HPLC retention times and their H-1 NMR chemical shifts at the 6-position. While the coefficients of the variable terms are significant, the moderate R2 (0.56) of the correlating equation suggests that predictions made from this analysis are not likely to be accurate. LDA supports the idea that these descriptors are related to potency, but the discriminant function does not lead to good classification. However, when coupled with a graphic display of the results, LDA gives a more immediate sense of the synthetic direction to take when seeking highly potent analogues. It is apparent that other important but not yet identified factors also play a role in determining the potencies of these compounds.