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

• ChemBase编号: 683011
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1(c(nc(n1)CC(C)C)c1cc(S(=O)(=O)N)c(c(c1)C)C)c1ncccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)c1cc(C)c(c(c1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C19H23N5O2S/c1-12(2)9-17-22-19(24(23-17)18-7-5-6-8-21-18)15-10-13(3)14(4)16(11-15)27(20,25)26/h5-8,10-12H,9H2,1-4H3,(H2,20,25,26)
• InChIKey: VJSPDADBQRQPAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.238052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.327738
• LogD (pH = 7.4): 4.327238
• Log P: 4.3278146
• 摩尔折射率: 117.4932 cm^3
• 极化性: 41.31454 Å^3
• 极化表面积: 103.76 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: 3.4
• LOG S: -4.92
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5