N-benzyl({4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}amino)sulfonamide

• ChemBase编号: 673607
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: S(=O)(=O)(Nc1ccc(Cc2nnc([nH]2)C)cc1)NCc1ccccc1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c1-13-19-17(21-20-13)11-14-7-9-16(10-8-14)22-25(23,24)18-12-15-5-3-2-4-6-15/h2-10,18,22H,11-12H2,1H3,(H,19,20,21)
• InChIKey: WXCCZGAFDGHRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl({4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}amino)sulfonamide
• IUPAC传统名: N-benzyl({4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}amino)sulfonamide
• 别名: N-benzyl-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.277813
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8371083
• LogD (pH = 7.4): 0.8394811
• Log P: 0.8400274
• 摩尔折射率: 97.7995 cm^3
• 极化性: 37.65049 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.07
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5