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

• ChemBase编号: 517260
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c1(nc(nn1CC)CCSC)Cn1nc(nn1)c1ccccc1
• Canonical SMILES: CSCCc1nn(c(n1)Cn1nnc(n1)c1ccccc1)CC
• InChI: InChI=1S/C15H19N7S/c1-3-21-14(16-13(18-21)9-10-23-2)11-22-19-15(17-20-22)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
• InChIKey: SYVHQDROFHMELR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 74.31 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.619023
• LogD (pH = 7.4): 3.6190803
• Log P: 3.619081
• 摩尔折射率: 127.1075 cm^3
• 极化性: 35.051018 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7