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

• ChemBase编号: 864137
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S(=O)(=O)(N(CCn1c(c(nc1)c1ccccc1)c1ncccc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCn1cnc(c1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-21(25(2,23)24)12-13-22-14-20-17(15-8-4-3-5-9-15)18(22)16-10-6-7-11-19-16/h3-11,14H,12-13H2,1-2H3
• InChIKey: PCDTYPQYQHNPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[4-phenyl-5-(pyridin-2-yl)-1H-imidazol-1-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{2-[4-phenyl-5-(pyridin-2-yl)imidazol-1-yl]ethyl}methanesulfonamide
• 别名: N-methyl-N-[2-(4-phenyl-5-pyridin-2-yl-1H-imidazol-1-yl)ethyl]methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5106423
• LogD (pH = 7.4): 1.5864364
• Log P: 1.5875096
• 摩尔折射率: 97.0498 cm^3
• 极化性: 40.837906 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 3.3
• LOG S: -4.62
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5