2-[5-(2-fluoro-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylethane-1-sulfonamide

• ChemBase编号: 588411
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: c1(c(ncn1CCS(=O)(=O)NC)c1ccccc1)c1c(cc(cc1)C)F
• Canonical SMILES: CNS(=O)(=O)CCn1cnc(c1c1ccc(cc1F)C)c1ccccc1
• InChI: InChI=1S/C19H20FN3O2S/c1-14-8-9-16(17(20)12-14)19-18(15-6-4-3-5-7-15)22-13-23(19)10-11-26(24,25)21-2/h3-9,12-13,21H,10-11H2,1-2H3
• InChIKey: XKUDATFPXIDDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-fluoro-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[5-(2-fluoro-4-methylphenyl)-4-phenylimidazol-1-yl]-N-methylethanesulfonamide
• 别名: 2-[5-(2-fluoro-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.355714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.85744
• LogD (pH = 7.4): 3.0016503
• Log P: 3.0039682
• 摩尔折射率: 100.0634 cm^3
• 极化性: 41.283875 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.91
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5