N-{3-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]-2,5-dimethyl-1H-pyrrol-1-yl}acetamide

• ChemBase编号: 405591
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c2c(ncn2CCS(=O)(=O)C)c2ccccc2)c(n(c(c1)C)NC(=O)C)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)c1n(cnc1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C20H24N4O3S/c1-14-12-18(15(2)24(14)22-16(3)25)20-19(17-8-6-5-7-9-17)21-13-23(20)10-11-28(4,26)27/h5-9,12-13H,10-11H2,1-4H3,(H,22,25)
• InChIKey: VDHSMEPVLLSZLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38602197
• LogD (pH = 7.4): 0.57566416
• Log P: 0.5788806
• 摩尔折射率: 111.0896 cm^3
• 极化性: 44.849937 Å^3
• 极化表面积: 85.99 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.32
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 6