2-chloro-5-[2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl]phenol

• ChemBase编号: 172146
• 分子式: C20H14ClN3O
• 平均质量: 347.79766
• 单一同位素质量: 347.08253976
• SMILES: n1ccc(cc1)c1c(nc([nH]1)c1ccccc1)c1ccc(c(c1)O)Cl
• Canonical SMILES: Oc1cc(ccc1Cl)c1nc([nH]c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H14ClN3O/c21-16-7-6-15(12-17(16)25)19-18(13-8-10-22-11-9-13)23-20(24-19)14-4-2-1-3-5-14/h1-12,25H,(H,23,24)
• InChIKey: WXJLXRNWMLWVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl]phenol
• IUPAC传统名: 2-chloro-5-[2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl]phenol
• 别名: 2-Chloro-5-[2-phenyl-5-(4-pyridinyl)-1H-imidazol-4-yl]phenol; 4-(4-Chloro-3-hydroxyphenyl)-2-phenyl-5-(4-pyridyl)-1H-imidazole; L-779450; 2-Chloro-5-(2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl)phenol

登记号

• CAS号: 303727-31-3
• MDL号: MFCD12828750
• PubChem SID: 164228056
• PubChem CID: 9950176

理论计算性质

• Acid pKa: 7.5467167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3982816
• LogD (pH = 7.4): 4.327426
• Log P: 4.562655
• 摩尔折射率: 108.5211 cm^3
• 极化性: 40.974735 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - L010000

Raf kinase inhibitor, a potential treatment for neurotraumatic diseases. Its effects also suppress DNA synthesis and induce apoptosis in targeted cells, presenting new applications in treating certain types of cancers.

参考文献

• Takle, A., et al.: Bioorg. Med. Chem. Lett., 16, 378 (2006)
• Zhu, T., et al.: Bioorg. Med. Chem. Lett., 18, 2346 (2006)