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

• ChemBase编号: 519953
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H19N5O2S/c1-2-18-11-14-17-13(18)8-9-15-21(19,20)16-10-12-6-4-3-5-7-12/h3-7,11,15-16H,2,8-10H2,1H3
• InChIKey: XDPLXWDKKUVQGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.320227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28402784
• LogD (pH = 7.4): -0.28373563
• Log P: -0.283264
• 摩尔折射率: 82.7029 cm^3
• 极化性: 31.771809 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.02
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6