N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}ethane-1-sulfonamide

• ChemBase编号: 738725
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c(nc([nH]1)CNS(=O)(=O)CC)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CCS(=O)(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C18H20N4O2S/c1-3-25(23,24)20-12-16-21-17(14-9-7-13(2)8-10-14)18(22-16)15-6-4-5-11-19-15/h4-11,20H,3,12H2,1-2H3,(H,21,22)
• InChIKey: STEWEQZJGMGFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}ethanesulfonamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.640847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1317506
• LogD (pH = 7.4): 2.1579232
• Log P: 2.1584947
• 摩尔折射率: 97.0206 cm^3
• 极化性: 40.755978 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 3.18
• LOG S: -4.51
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5