N-methyl-4-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 780362
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: S(=O)(=O)(c1ccc(cc1)CCc1nc(n[nH]1)c1cnccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5O2S/c1-17-24(22,23)14-7-4-12(5-8-14)6-9-15-19-16(21-20-15)13-3-2-10-18-11-13/h2-5,7-8,10-11,17H,6,9H2,1H3,(H,19,20,21)
• InChIKey: AOKDQMUSHMCXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}benzenesulfonamide
• 别名: N-methyl-4-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.683793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0924973
• LogD (pH = 7.4): 2.097214
• Log P: 2.0994666
• 摩尔折射率: 102.9919 cm^3
• 极化性: 35.876385 Å^3
• 极化表面积: 100.63 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: 2
• Log P: 1.44
• LOG S: -2.94
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5