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

• ChemBase编号: 774362
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: S(=O)(=O)(C1CC1)NCc1nc(c([nH]1)c1ncccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C19H20N4O2S/c1-13-5-7-14(8-6-13)18-19(16-4-2-3-11-20-16)23-17(22-18)12-21-26(24,25)15-9-10-15/h2-8,11,15,21H,9-10,12H2,1H3,(H,22,23)
• InChIKey: RIQACIUMXQGYNC-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}cyclopropanesulfonamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropanesulfonamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.560602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.392695
• LogD (pH = 7.4): 2.418823
• Log P: 2.4194405
• 摩尔折射率: 99.607 cm^3
• 极化性: 41.86544 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: 3.02
• LOG S: -4.46
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5