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

• ChemBase编号: 678523
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c(nc([nH]1)CNS(=O)(=O)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H18N4O2S/c1-12-6-8-13(9-7-12)16-17(14-5-3-4-10-18-14)21-15(20-16)11-19-24(2,22)23/h3-10,19H,11H2,1-2H3,(H,20,21)
• InChIKey: RVGSNDBSYSRHMB-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}methanesulfonamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}methanesulfonamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.584421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6227516
• LogD (pH = 7.4): 1.648894
• Log P: 1.6494975
• 摩尔折射率: 92.1482 cm^3
• 极化性: 38.91079 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.96
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4