2-[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]-N-methylethane-1-sulfonamide

• ChemBase编号: 582363
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: c1(nnn(c1)CCS(=O)(=O)NC)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)CCS(=O)(=O)NC
• InChI: InChI=1S/C12H17N5O2S/c1-3-10-4-5-11(14-8-10)12-9-17(16-15-12)6-7-20(18,19)13-2/h4-5,8-9,13H,3,6-7H2,1-2H3
• InChIKey: PKNARBRQJGTBFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[4-(5-ethylpyridin-2-yl)-1,2,3-triazol-1-yl]-N-methylethanesulfonamide
• 别名: 2-[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.164779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8485476
• LogD (pH = 7.4): 0.84849817
• Log P: 0.8485645
• 摩尔折射率: 86.3143 cm^3
• 极化性: 30.77625 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.8
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5