1-({3-[2-(methylsulfanyl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 780803
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c1(nc(nn1CCc1ccccc1)CCSC)Cn1nnnc1
• Canonical SMILES: CSCCc1nn(c(n1)Cn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C15H19N7S/c1-23-10-8-14-17-15(11-21-12-16-19-20-21)22(18-14)9-7-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
• InChIKey: SGLUNBBSUQAFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(methylsulfanyl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-({5-[2-(methylsulfanyl)ethyl]-2-(2-phenylethyl)-1,2,4-triazol-3-yl}methyl)-1,2,3,4-tetrazole
• 别名: 1-{[3-[2-(methylthio)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3630884
• LogD (pH = 7.4): 2.3631775
• Log P: 2.3631787
• 摩尔折射率: 116.6249 cm^3
• 极化性: 34.314766 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 8