4-methyl-2,6-bis(5-phenylpyrazol-3-yl)phenol | 1181224-84-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-methyl-2,6-bis(5-phenylpyrazol-3-yl)phenol
• CAS: 1181224-84-9
• 化学式: C₂₅H₂₀N₄O
• 分子量: 392.46
• InChiKey: JFOROXDUJXYLJN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.81
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  77.59
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 4-methyl-2,6-bis(5-phenylpyrazol-3-yl)phenol 、 manganese (II) acetate tetrahydrate 以 甲醇 为溶剂， 以77%的产率得到[Mn3(4-methyl-2,6-bis(5-phenylpyrazol-3-yl)phenol(-2H))2(OAc)3(MeOH)3]*H2O
  参考文献：
  名称：

  A Mixed‐Valence [Mn ^II Mn ^III Mn ^II ] Complex of a Linear Phenol–bis(pyrazole) Ligand with an S = 3 Spin Ground State

  摘要：

  AbstractA novel ligand featuring one phenol and two pyrazole groups in a linear fashion was prepared. This donor facilitates the assembly of a mixed‐valence chain of Mn ions in the[MnIIMnIIIMnII] sequence, with formula [Mn3(Hpbpz)2(OAc)3(MeOH)3] (1). Complex 1 exhibits dominant antiferromagnetic coupling between adjacent pairs of Mn ions. A fit of the magnetic susceptibility data using the Hamiltonian H = –2J1(S1S2 + S2S3) – 2J2(S1S3) yields coupling constants of J1 = –3.14 cm–1 and J2 = –0.39 cm–1, which leads to a spin ground state of ST = 3. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)

  DOI：

  10.1002/ejic.200800431