(benzylsulfamoyl)({[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl})amine

• ChemBase编号: 544272
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c(n[nH]c1CNS(=O)(=O)NCc1ccccc1)c1ccncc1
• Canonical SMILES: O=S(=O)(NCc1[nH]nc(n1)c1ccncc1)NCc1ccccc1
• InChI: InChI=1S/C15H16N6O2S/c22-24(23,17-10-12-4-2-1-3-5-12)18-11-14-19-15(21-20-14)13-6-8-16-9-7-13/h1-9,17-18H,10-11H2,(H,19,20,21)
• InChIKey: SBOXHEZGSKYUFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7133574
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0082059
• LogD (pH = 7.4): 0.8458093
• Log P: 1.0119474
• 摩尔折射率: 101.3029 cm^3
• 极化性: 35.754753 Å^3
• 极化表面积: 112.66 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: 3
• Log P: 1.02
• LOG S: -2.58
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 5