1-(5-fluoro-2-methylphenyl)-2-(4-methanesulfonylphenyl)-1H-imidazole

• ChemBase编号: 615044
• 分子式: C17H15FN2O2S
• 平均质量: 330.3766032
• 单一同位素质量: 330.08382695
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1ccnc1c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H15FN2O2S/c1-12-3-6-14(18)11-16(12)20-10-9-19-17(20)13-4-7-15(8-5-13)23(2,21)22/h3-11H,1-2H3
• InChIKey: HQHWKFHZUSCRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylphenyl)-2-(4-methanesulfonylphenyl)-1H-imidazole
• IUPAC传统名: 1-(5-fluoro-2-methylphenyl)-2-(4-methanesulfonylphenyl)imidazole
• 别名: 1-(5-fluoro-2-methylphenyl)-2-[4-(methylsulfonyl)phenyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 19.68223
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.884944
• LogD (pH = 7.4): 3.2492187
• Log P: 3.2576125
• 摩尔折射率: 108.3692 cm^3
• 极化性: 35.072777 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.74
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 3