1-butyl-5-(4-methyl-1,3-oxazol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 371936
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: c1(c2c(nco2)C)nc(nn1CCCC)CCSC
• Canonical SMILES: CCCCn1nc(nc1c1ocnc1C)CCSC
• InChI: InChI=1S/C13H20N4OS/c1-4-5-7-17-13(12-10(2)14-9-18-12)15-11(16-17)6-8-19-3/h9H,4-8H2,1-3H3
• InChIKey: CWBLVKPXASARJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5183253
• LogD (pH = 7.4): 2.5183284
• Log P: 2.5183284
• 摩尔折射率: 99.9947 cm^3
• 极化性: 30.081598 Å^3
• 极化表面积: 56.74 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: 0
• Log P: 2.65
• LOG S: -3.51
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 7