5-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 825933
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)F)OC)C(c1cn(nc1)C)C
• Canonical SMILES: COc1cc(ccc1F)c1c(ncn1C(c1cnn(c1)C)C)c1ccccc1
• InChI: InChI=1S/C22H21FN4O/c1-15(18-12-25-26(2)13-18)27-14-24-21(16-7-5-4-6-8-16)22(27)17-9-10-19(23)20(11-17)28-3/h4-15H,1-3H3
• InChIKey: WSJXMNYAKATXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(4-fluoro-3-methoxyphenyl)-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-phenylimidazole
• 别名: 4-{1-[5-(4-fluoro-3-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.01389
• LogD (pH = 7.4): 4.2288914
• Log P: 4.2326927
• 摩尔折射率: 118.3018 cm^3
• 极化性: 42.98433 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.2
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5