1-苯基-3-甲基-4-叔丁基苯甲酰基-5-吡唑啉酮 | 63236-55-5

• 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: 1-苯基-3-甲基-4-叔丁基苯甲酰基-5-吡唑啉酮
• 英文名称: 1-phenyl-3-methyl-4-tert-butylbenzoyl-5-pyrazolone
• 英文别名: PT
• CAS: 63236-55-5
• 化学式: C₂₁H₂₂N₂O₂
• 分子量: 334.418
• InChiKey: FNLZDUFRQHQPNZ-UHFFFAOYSA-N

物化性质

• 沸点：
  452.6±45.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.41
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  lead(II) nitrate 、 1-苯基-3-甲基-4-叔丁基苯甲酰基-5-吡唑啉酮 在 KOH 作用下， 以 甲醇 为溶剂， 以88%的产率得到bis[[4-(4-tert-butylbenzoyl)-5-methyl-2-phenylpyrazol-3-yl]oxy]lead
  参考文献：
  名称：

  锡 (II) 和铅 (II) 4-酰基-5-吡唑啉酸盐：合成、光谱和 X 射线结构表征

  摘要：

  新型锡 (II) β-二酮 Sn(Q)2 配合物 [HQ = 1-R1-3-R3-4-R4(C=O)-pyrazol-5-one; HQC：R1 = Ph，R3 = Me，R4 = Cy；HQS：R1 = Ph，R3 = Me，R4 = CHPh2；HQL：R1 = Ph，R3 = Me，R4 = CH2Ph；HQT：R1 = Ph，R3 = Me，R4 = CH2tBu；HQE：R1 = Ph，R3 = Me，R4 = Et；HQB：R1 = Ph，R3 = Me，R4 = tBu；HQW：R1 = Ph，R3 = Me，R4 = p-(tBu)Ph；HQR：R1 = Ph，R3 = Me，R4 = p-[(CH2)5CH3]Ph；HQN：R1 = p-NO2Ph，R3 = Me，R4 = Ph；HQM：R1 = Me，R3 = Me，R4 = Ph；总部：R1 = 我，R3 = 我，R4

  DOI：

  10.1002/ejic.200400225

文献信息

• Multitarget-Directed Gallium(III) Tris(acyl-pyrazolonate) Complexes Induce Ferroptosis in Cancer Cells via Dysregulation of Cell Redox Homeostasis and Inhibition of the Mevalonate Pathway
  作者：Daphne Romani、Fabio Marchetti、Corrado Di Nicola、Massimiliano Cuccioloni、Chunmei Gong、Anna Maria Eleuteri、Agustín Galindo、Farzaneh Fadaei-Tirani、Massimo Nabissi、Riccardo Pettinari

  DOI：10.1021/acs.jmedchem.2c01374

  日期：2023.3.9

  cascade, and inhibition of the mevalonate pathway) and induced changes in cell redox homeostasis (decreased levels of GSH/GPX4 and NADP(H), increased reactive oxygen species (ROS) and 4-hydroxynonenal (HNE), mitochondrial damage, and increased activity of CPR and CcO), identifying ferroptosis as the mechanism responsible for cancer cell death.

  合成了一系列Ga(Q n ) 3配位化合物，其中HQ n是 1-phenyl-3-methyl-4-RC(=O)-pyrazolo-5-one。通过分析数据、核磁共振和红外光谱、ESI 质谱、元素分析、X 射线晶体学和密度泛函理论 (DFT) 研究对复合物进行了表征。通过 3-(4,5-二甲基噻唑-2-基)-2,5-二苯基四唑溴化物 (MTT) 测定法测定了针对一组人类癌细胞系的细胞毒活性，在细胞系选择性和与顺铂相比的毒性值。通过分光光度法、荧光测定法、色谱法、免疫测定法和细胞荧光测定法、SPR 生物传感器结合研究和基于细胞的实验探索了作用机制。用镓 (III) 复合物处理细胞可促进多种细胞死亡触发信号（p27、PCNA、PARP 片段的积累，
• Near-infrared luminescent properties and natural lifetime calculation of a novel Er3+ complex
  作者：Xiyan Li、Zhenjun Si、Chengling Pan、Liang Zhou、Zhefeng Li、Xiaona Li、Jinkui Tang、Hongjie Zhang

  DOI：10.1016/j.inoche.2009.05.022

  日期：2009.7

  in this communication, a novel Er3+ complex Er(PT)(3)TPPO [PT = 1-phenyl-3-methyl-4-tert-butylbenzoyl-5-pyrazolone, TPPO = triphenyl phosphine oxide] is successfully synthesized and characterized by elemental analysis and single-crystal X-ray diffraction. Its optical properties and the energy transfer process from the ligand PT to the Er3+ ion are investigated, the typical near-infrared (NIR) luminescence (centered at around 1530 nm) is attributed to the I-4(13/2) -> I-4(15/2) transition of Er3+ ion which results from the efficient energy transfer from PT to Er3+ ion (an antenna effect). The wider full width at half maximum (78 nm) peaked at 1530 nm in the emission spectrum and the Judd-Ofelt theory calculation on the radiative properties suggest that Er(PT)(3)TPPO should be a promising candidate for tunable lasers and planar optical amplifiers. (C) 2009 Elsevier B.V. All rights reserved.