4-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}benzene-1-sulfonamide

• ChemBase编号: 594178
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: S(=O)(=O)(c1ccc(n2c(ncc2)c2ccc(C#CC(O)(C)C)cc2)cc1)N
• Canonical SMILES: CC(C#Cc1ccc(cc1)c1nccn1c1ccc(cc1)S(=O)(=O)N)(O)C
• InChI: InChI=1S/C20H19N3O3S/c1-20(2,24)12-11-15-3-5-16(6-4-15)19-22-13-14-23(19)17-7-9-18(10-8-17)27(21,25)26/h3-10,13-14,24H,1-2H3,(H2,21,25,26)
• InChIKey: ROGCUTKOVOVGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}benzene-1-sulfonamide
• IUPAC传统名: 4-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]imidazol-1-yl}benzenesulfonamide
• 别名: 4-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.801214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3292277
• LogD (pH = 7.4): 2.7593622
• Log P: 2.7708573
• 摩尔折射率: 122.7707 cm^3
• 极化性: 41.667595 Å^3
• 极化表面积: 98.21 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: 3.33
• LOG S: -4.83
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5