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

• ChemBase编号: 638869
• 分子式: C14H21N5O2S2
• 平均质量: 355.47884
• 单一同位素质量: 355.11366694
• SMILES: n1(c(nnc1C)SCCNS(=O)(=O)NCc1ccccc1)CC
• Canonical SMILES: CCn1c(SCCNS(=O)(=O)NCc2ccccc2)nnc1C
• InChI: InChI=1S/C14H21N5O2S2/c1-3-19-12(2)17-18-14(19)22-10-9-15-23(20,21)16-11-13-7-5-4-6-8-13/h4-8,15-16H,3,9-11H2,1-2H3
• InChIKey: JPGSYVKOPYFJNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.62147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65919584
• LogD (pH = 7.4): 0.6594143
• Log P: 0.659651
• 摩尔折射率: 95.029 cm^3
• 极化性: 36.68162 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.45
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7