4-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 599202
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S(=O)(=O)(c1ccc(cc1)CCc1nc(n[nH]1)Cc1ccccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-19-25(23,24)16-10-7-14(8-11-16)9-12-17-20-18(22-21-17)13-15-5-3-2-4-6-15/h2-8,10-11,19H,9,12-13H2,1H3,(H,20,21,22)
• InChIKey: UEIYUDKFKOZPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-[2-(5-benzyl-2H-1,2,4-triazol-3-yl)ethyl]-N-methylbenzenesulfonamide
• 别名: 4-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.907689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.295359
• LogD (pH = 7.4): 3.294721
• Log P: 3.2960114
• 摩尔折射率: 99.084 cm^3
• 极化性: 37.844406 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6