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

• ChemBase编号: 746815
• 分子式: C12H21N7S
• 平均质量: 295.40704
• 单一同位素质量: 295.15791471
• SMILES: c1(nc(nn1CCCC)CCSC)Cn1nnnc1C
• Canonical SMILES: CCCCn1nc(nc1Cn1nnnc1C)CCSC
• InChI: InChI=1S/C12H21N7S/c1-4-5-7-18-12(9-19-10(2)14-16-17-19)13-11(15-18)6-8-20-3/h4-9H2,1-3H3
• InChIKey: KATJSTKDZRVWOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8640456
• LogD (pH = 7.4): 1.8641357
• Log P: 1.8641368
• 摩尔折射率: 105.5716 cm^3
• 极化性: 30.268183 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: 1.16
• LOG S: -2.35
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 8