4-丁基-4-甲基-1,2-二苯基-3,5-吡唑烷二酮 | 26598-82-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-丁基-4-甲基-1,2-二苯基-3,5-吡唑烷二酮
• 英文名称: 1,2-Diphenyl-3,5-dioxo-4-methyl-4-butyl-pyrazolidin
• 英文别名: 4-Butyl-4-methyl-1,2-diphenyl-3,5-pyrazolidinedione；4-butyl-4-methyl-1,2-diphenylpyrazolidine-3,5-dione
• CAS: 26598-82-3
• 化学式: C₂₀H₂₂N₂O₂
• 分子量: 322.407
• InChiKey: QBXQDSFAILUQAX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  40.6
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  4-丁基-4-甲基-1,2-二苯基-3,5-吡唑烷二酮 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 Methyl-butyl-malonsaeure-mono-(N,N'-diphenyl-hydrazid)
  参考文献：
  名称：

  Cardani,C. et al., Gazzetta Chimica Italiana, 1963, vol. 93, p. 1353 - 1366

  摘要：

  DOI：
• 作为产物：
  描述：

  1,2-二苯肼 在 氢氧化钾 、 sodium ethanolate 作用下， 生成 4-丁基-4-甲基-1,2-二苯基-3,5-吡唑烷二酮
  参考文献：
  名称：

  Chalezkii et al., Zhurnal Obshchei Khimii, 1958, vol. 28, p. 2355,2358; engl. Ausg. S. 2393, 2395

  摘要：

  DOI：

文献信息

• Human Serum Albumin Binding in a Vial: A Novel UV-pH Titration Method To Assist Drug Design
  作者：Gergő Dargó、Dávid Bajusz、Kristóf Simon、Judit Müller、György T. Balogh

  DOI：10.1021/acs.jmedchem.0c00046

  日期：2020.2.27

  The knowledge on human serum albumin (HSA) binding is of utmost importance as it affects pharmacokinetic behavior and bioavailability of drugs. In this article, we report a novel method to screen for ionizable molecules with high HSA binding affinity based on pK(a) shifts using UV-pH titration. We investigated the HSA binding of 27 drugs and compared the results to experimental data from conventional methods. In most cases, significant shifts (Delta pK(a) > 0.1) were observed for drugs with high HSA binding, while no change could be detected for low-affinity binders. We showed the pivotal role of ionization centers in the formation of strong interactions between drug and HSA using molecular docking studies. We also verified our findings by testing five modified analogues designed by structural considerations. Significant decreases in their HSA binding proved that the UV-pH titration method combined with an in silico support can be used as a medicinal chemistry tool to assist rational molecular design.
• Chalezkii et al., Zhurnal Obshchei Khimii, 1958, vol. 28, p. 2355,2358; engl. Ausg. S. 2393, 2395
  作者：Chalezkii et al.

  DOI：——

  日期：——
• Cardani,C. et al., Gazzetta Chimica Italiana, 1963, vol. 93, p. 1353 - 1366
  作者：Cardani,C. et al.

  DOI：——

  日期：——