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

• ChemBase编号: 434353
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: S(=O)(=O)(Nc1ccc(c2nnc([nH]2)C)cc1)NCc1ccccc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H17N5O2S/c1-12-18-16(20-19-12)14-7-9-15(10-8-14)21-24(22,23)17-11-13-5-3-2-4-6-13/h2-10,17,21H,11H2,1H3,(H,18,19,20)
• InChIKey: KOOKVTGRGWKAOB-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)phenyl]amino}sulfonamide
• IUPAC传统名: N-benzyl{[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]amino}sulfonamide
• 别名: N-benzyl-N'-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 9.999436
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.90576553
• LogD (pH = 7.4): 0.9064069
• Log P: 0.9073931
• 摩尔折射率: 103.7385 cm^3
• 极化性: 36.553646 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 1.23
• LOG S: -2.75
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4