5-ethyl-2-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]pyridine

• ChemBase编号: 573783
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(c(ncn1CCS(=O)(=O)C)c1ccccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1n(cnc1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H21N3O2S/c1-3-15-9-10-17(20-13-15)19-18(16-7-5-4-6-8-16)21-14-22(19)11-12-25(2,23)24/h4-10,13-14H,3,11-12H2,1-2H3
• InChIKey: JRUZVPFYKGIUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]pyridine
• IUPAC传统名: 5-ethyl-2-[3-(2-methanesulfonylethyl)-5-phenylimidazol-4-yl]pyridine
• 别名: 5-ethyl-2-{1-[2-(methylsulfonyl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.397573
• LogD (pH = 7.4): 2.4833868
• Log P: 2.4846146
• 摩尔折射率: 98.8681 cm^3
• 极化性: 41.482746 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6