2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-methanesulfonylphenyl)ethyl]-1H-imidazole

• ChemBase编号: 694394
• 分子式: C19H19FN2O3S
• 平均质量: 374.4291632
• 单一同位素质量: 374.1100417
• SMILES: n1(c(ncc1)c1cc(c(cc1)F)OC)C(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: COc1cc(ccc1F)c1nccn1C(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H19FN2O3S/c1-13(14-4-7-16(8-5-14)26(3,23)24)22-11-10-21-19(22)15-6-9-17(20)18(12-15)25-2/h4-13H,1-3H3
• InChIKey: BIPWXHVBTRIFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-methanesulfonylphenyl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-methanesulfonylphenyl)ethyl]imidazole
• 别名: 2-(4-fluoro-3-methoxyphenyl)-1-{1-[4-(methylsulfonyl)phenyl]ethyl}-1H-imidazole

理论计算性质

JChem

• Acid pKa: 19.70572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5138292
• LogD (pH = 7.4): 3.0514214
• Log P: 3.0696094
• 摩尔折射率: 108.7257 cm^3
• 极化性: 38.762295 Å^3
• 极化表面积: 61.19 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.87
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5