1-(2-methanesulfonylethyl)-5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 422124
• 分子式: C17H18N2O2S2
• 平均质量: 346.46702
• 单一同位素质量: 346.08096983
• SMILES: c1(c(ncn1CCS(=O)(=O)C)c1ccccc1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1n(cnc1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H18N2O2S2/c1-13-8-10-22-17(13)16-15(14-6-4-3-5-7-14)18-12-19(16)9-11-23(2,20)21/h3-8,10,12H,9,11H2,1-2H3
• InChIKey: QKDDEOIMXQLVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(2-methanesulfonylethyl)-5-(3-methylthiophen-2-yl)-4-phenylimidazole
• 别名: 1-[2-(methylsulfonyl)ethyl]-5-(3-methyl-2-thienyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5418432
• LogD (pH = 7.4): 2.6474466
• Log P: 2.649016
• 摩尔折射率: 93.6859 cm^3
• 极化性: 39.15974 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: 2.45
• LOG S: -3.82
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5