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

• ChemBase编号: 697802
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c(n[nH]c1CCNS(=O)(=O)NCc1ccccc1)c1cnccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H18N6O2S/c23-25(24,19-11-13-5-2-1-3-6-13)18-10-8-15-20-16(22-21-15)14-7-4-9-17-12-14/h1-7,9,12,18-19H,8,10-11H2,(H,20,21,22)
• InChIKey: BQZIFVOFTLOXDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.982727
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.19453
• LogD (pH = 7.4): 1.1049545
• Log P: 1.2027277
• 摩尔折射率: 106.0023 cm^3
• 极化性: 37.595245 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 6