2,3-dimethyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase编号: 351898
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S(=O)(=O)(c1cc(c2nc(n[nH]2)CCc2ccccc2)cc(c1C)C)N
• Canonical SMILES: Cc1cc(cc(c1C)S(=O)(=O)N)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-12-10-15(11-16(13(12)2)25(19,23)24)18-20-17(21-22-18)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H2,19,23,24)(H,20,21,22)
• InChIKey: ZJGPGOYRTAJDNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]benzenesulfonamide
• 别名: 2,3-dimethyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.674591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0968914
• LogD (pH = 7.4): 4.0754304
• Log P: 4.0972605
• 摩尔折射率: 110.2087 cm^3
• 极化性: 38.441967 Å^3
• 极化表面积: 101.73 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: 2
• Log P: 3.33
• LOG S: -4.64
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5