N-{2-[5-(3,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}methanesulfonamide

• ChemBase编号: 452881
• 分子式: C18H17F2N3O2S
• 平均质量: 377.4082864
• 单一同位素质量: 377.10095424
• SMILES: n1c(c(n(c1)CCNS(=O)(=O)C)c1cc(c(cc1)F)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1F)c1n(CCNS(=O)(=O)C)cnc1c1ccccc1
• InChI: InChI=1S/C18H17F2N3O2S/c1-26(24,25)22-9-10-23-12-21-17(13-5-3-2-4-6-13)18(23)14-7-8-15(19)16(20)11-14/h2-8,11-12,22H,9-10H2,1H3
• InChIKey: WAWVHGLOMUDQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(3,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[5-(3,4-difluorophenyl)-4-phenylimidazol-1-yl]ethyl}methanesulfonamide
• 别名: N-{2-[5-(3,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.161474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2468054
• LogD (pH = 7.4): 2.4768186
• Log P: 2.4810596
• 摩尔折射率: 95.1148 cm^3
• 极化性: 39.168545 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 3.07
• LOG S: -4.58
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5