6-{2-[5-(4-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase编号: 351936
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(c(ncn1CCc1cc(ncn1)O)c1ccccc1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)c1n(CCc2ncnc(c2)O)cnc1c1ccccc1
• InChI: InChI=1S/C22H19FN4O/c1-15-11-17(23)7-8-19(15)22-21(16-5-3-2-4-6-16)26-14-27(22)10-9-18-12-20(28)25-13-24-18/h2-8,11-14H,9-10H2,1H3,(H,24,25,28)
• InChIKey: WZGAWCRHXAFOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[5-(4-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC传统名: 6-{2-[5-(4-fluoro-2-methylphenyl)-4-phenylimidazol-1-yl]ethyl}pyrimidin-4-ol
• 别名: 6-{2-[5-(4-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• LogD (pH = 7.4): 4.74051
• Log P: 4.745217
• 摩尔折射率: 106.6935 cm^3
• 极化性: 42.397133 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.419933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.490292

Provided by Chembridge

• Log P: 4.2
• LOG S: -5.51
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1