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

• ChemBase编号: 518166
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: S(=O)(=O)(CCn1c(c(nc1)c1ccccc1)c1ccncc1)NC
• Canonical SMILES: CNS(=O)(=O)CCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2S/c1-18-24(22,23)12-11-21-13-20-16(14-5-3-2-4-6-14)17(21)15-7-9-19-10-8-15/h2-10,13,18H,11-12H2,1H3
• InChIKey: HNJMHZJXXYEPOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.359275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8455774
• LogD (pH = 7.4): 1.1252797
• Log P: 1.1301724
• 摩尔折射率: 92.6489 cm^3
• 极化性: 38.98464 Å^3
• 极化表面积: 76.88 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: 1.44
• LOG S: -2.92
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5