(4-anisyl-3,3-dimethyl-5-yl)(4-anisyl-5,5-dimethyl-4,5-dihydro-1H-pyrazol-3-yl)ketone | 220656-31-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: (4-anisyl-3,3-dimethyl-5-yl)(4-anisyl-5,5-dimethyl-4,5-dihydro-1H-pyrazol-3-yl)ketone
• 英文别名: [4-(4-methoxyphenyl)-5,5-dimethyl-1,4-dihydropyrazol-3-yl]-[4-(4-methoxyphenyl)-5,5-dimethylpyrazol-3-yl]methanone
• CAS: 220656-31-5
• 化学式: C₂₅H₂₈N₄O₃
• 分子量: 432.522
• InChiKey: VXIVILNCIXWJRD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.75
• 重原子数：
  32.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  84.64
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (4-anisyl-3,3-dimethyl-5-yl)(4-anisyl-5,5-dimethyl-4,5-dihydro-1H-pyrazol-3-yl)ketone 在 manganese(IV) oxide 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 生成 bis(4-anisyl-3,3-dimethyl-3H-pyrazol-5-yl)ketone
  参考文献：
  名称：

  Steroe- and chemoselectivity in 1,3-dipolar cycloaddition reaction of 2-diazopropane with diarylidenacetones

  摘要：

  1,3-Dipolar cycloaddition reaction of 2-diazopropane I with diarylideneacetones 2 carried out at 0 degrees C led to a minor Delta(2)-pyrazoline monocycloadduct 4 and two diastereoisomeric bicycloadducts 5 and 6. The same addition realised at -60 degrees C has enabled us to observe, beside bis-Delta(2)-pyrazolines 5 and 6, the formation of unexpected Delta(3)-(1,3,4)oxadiazoline derivatives 9 and 10. These two diastereoisomers result from the addition of 2-diazopropane on the carbonyl of unstable Delta(1)-pyrazoline intermediates 3' and 3 " with an unusual regiochemical way. Oxidation of 5 and 6 gave 3H-pyrazoles 7 and 8. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)01056-4
• 作为产物：
  描述：

  rel-(4S,4'S)-bis(4-anisyl-5,5-dimethyl-4,5-dihydro-1H-pyrazol-3-yl)ketone 在 manganese(IV) oxide 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 生成 (4-anisyl-3,3-dimethyl-5-yl)(4-anisyl-5,5-dimethyl-4,5-dihydro-1H-pyrazol-3-yl)ketone
  参考文献：
  名称：

  Steroe- and chemoselectivity in 1,3-dipolar cycloaddition reaction of 2-diazopropane with diarylidenacetones

  摘要：

  1,3-Dipolar cycloaddition reaction of 2-diazopropane I with diarylideneacetones 2 carried out at 0 degrees C led to a minor Delta(2)-pyrazoline monocycloadduct 4 and two diastereoisomeric bicycloadducts 5 and 6. The same addition realised at -60 degrees C has enabled us to observe, beside bis-Delta(2)-pyrazolines 5 and 6, the formation of unexpected Delta(3)-(1,3,4)oxadiazoline derivatives 9 and 10. These two diastereoisomers result from the addition of 2-diazopropane on the carbonyl of unstable Delta(1)-pyrazoline intermediates 3' and 3 " with an unusual regiochemical way. Oxidation of 5 and 6 gave 3H-pyrazoles 7 and 8. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)01056-4