1-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(4-methylphenyl)-1H-imidazole

• ChemBase编号: 711649
• 分子式: C18H17FN2O2S
• 平均质量: 344.4031832
• 单一同位素质量: 344.09947701
• SMILES: S(=O)(=O)(CCn1c(ncc1)c1ccc(cc1)C)c1ccc(cc1)F
• Canonical SMILES: Cc1ccc(cc1)c1nccn1CCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O2S/c1-14-2-4-15(5-3-14)18-20-10-11-21(18)12-13-24(22,23)17-8-6-16(19)7-9-17/h2-11H,12-13H2,1H3
• InChIKey: UULIXSFPKIIVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(4-methylphenyl)-1H-imidazole
• IUPAC传统名: 1-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(4-methylphenyl)imidazole
• 别名: 1-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-(4-methylphenyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 18.942911
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9398413
• LogD (pH = 7.4): 3.5304942
• Log P: 3.553564
• 摩尔折射率: 101.8647 cm^3
• 极化性: 36.234608 Å^3
• 极化表面积: 51.96 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: 3.1
• LOG S: -4.36
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5