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

• ChemBase编号: 827685
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: S(=O)(=O)(Nc1c(c(c2n(cnn2)C)ccc1)C)NCc1ccccc1
• Canonical SMILES: Cc1c(cccc1c1nncn1C)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c1-13-15(17-20-18-12-22(17)2)9-6-10-16(13)21-25(23,24)19-11-14-7-4-3-5-8-14/h3-10,12,19,21H,11H2,1-2H3
• InChIKey: XJZQMXNJPUIQLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.218492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5210968
• LogD (pH = 7.4): 1.5208379
• Log P: 1.5214258
• 摩尔折射率: 109.2357 cm^3
• 极化性: 38.318604 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.0
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4