N-methyl-4-{1-[2-(pyridin-4-yl)ethyl]-1H-imidazol-2-yl}benzene-1-sulfonamide

• ChemBase编号: 746461
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: S(=O)(=O)(c1ccc(c2n(ccn2)CCc2ccncc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1CCc1ccncc1
• InChI: InChI=1S/C17H18N4O2S/c1-18-24(22,23)16-4-2-15(3-5-16)17-20-11-13-21(17)12-8-14-6-9-19-10-7-14/h2-7,9-11,13,18H,8,12H2,1H3
• InChIKey: DSVHMDZERBCQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{1-[2-(pyridin-4-yl)ethyl]-1H-imidazol-2-yl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{1-[2-(pyridin-4-yl)ethyl]imidazol-2-yl}benzenesulfonamide
• 别名: N-methyl-4-[1-(2-pyridin-4-ylethyl)-1H-imidazol-2-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.05303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9156589
• LogD (pH = 7.4): 1.7050049
• Log P: 1.7283908
• 摩尔折射率: 103.2764 cm^3
• 极化性: 36.73988 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: 1.41
• LOG S: -1.6
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5