4-{1-[(5-ethylpyridin-2-yl)methyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 464765
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S(=O)(=O)(c1ccc(c2n(ccn2)Cc2ncc(cc2)CC)cc1)NC
• Canonical SMILES: CCc1ccc(nc1)Cn1ccnc1c1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C18H20N4O2S/c1-3-14-4-7-16(21-12-14)13-22-11-10-20-18(22)15-5-8-17(9-6-15)25(23,24)19-2/h4-12,19H,3,13H2,1-2H3
• InChIKey: OBPJHOCQZJTJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-ethylpyridin-2-yl)methyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{1-[(5-ethylpyridin-2-yl)methyl]imidazol-2-yl}-N-methylbenzenesulfonamide
• 别名: 4-{1-[(5-ethylpyridin-2-yl)methyl]-1H-imidazol-2-yl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.050946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.756123
• LogD (pH = 7.4): 2.4591198
• Log P: 2.4791915
• 摩尔折射率: 107.6414 cm^3
• 极化性: 38.582413 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: 1.98
• LOG S: -2.19
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5