(benzylsulfamoyl)[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]amine

• ChemBase编号: 694047
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: n1c(n(nc1C)CCNS(=O)(=O)NCc1ccccc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H19N5O2S/c1-11-16-12(2)18(17-11)9-8-14-21(19,20)15-10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3
• InChIKey: RPJKKVWRFACQEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.359118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5475275
• LogD (pH = 7.4): 0.54801816
• Log P: 0.5484657
• 摩尔折射率: 92.4792 cm^3
• 极化性: 31.762863 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 0.38
• LOG S: -1.78
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5