1-(2-methanesulfonylethyl)-4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazole

• ChemBase编号: 344776
• 分子式: C18H15F3N2O2S
• 平均质量: 380.3841096
• 单一同位素质量: 380.08063339
• SMILES: c1(c2c(cc(c(c2)F)F)F)c(ncn1CCS(=O)(=O)C)c1ccccc1
• Canonical SMILES: Fc1cc(F)c(cc1c1n(cnc1c1ccccc1)CCS(=O)(=O)C)F
• InChI: InChI=1S/C18H15F3N2O2S/c1-26(24,25)8-7-23-11-22-17(12-5-3-2-4-6-12)18(23)13-9-15(20)16(21)10-14(13)19/h2-6,9-11H,7-8H2,1H3
• InChIKey: OCJWVRKQOWZZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazole
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-phenyl-5-(2,4,5-trifluorophenyl)imidazole
• 别名: 1-[2-(methylsulfonyl)ethyl]-4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6541255
• LogD (pH = 7.4): 2.7845395
• Log P: 2.7865524
• 摩尔折射率: 92.404 cm^3
• 极化性: 37.727306 Å^3
• 极化表面积: 51.96 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: 0
• Log P: 2.73
• LOG S: -4.3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5