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

• ChemBase编号: 647218
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: c1(nc(nn1CCCC)CCSC)c1nocc1
• Canonical SMILES: CCCCn1nc(nc1c1nocc1)CCSC
• InChI: InChI=1S/C12H18N4OS/c1-3-4-7-16-12(10-5-8-17-15-10)13-11(14-16)6-9-18-2/h5,8H,3-4,6-7,9H2,1-2H3
• InChIKey: KHIFZSMHORWPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-[2-(methylsulfanyl)ethyl]-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-[2-(methylsulfanyl)ethyl]-5-(1,2-oxazol-3-yl)-1,2,4-triazole
• 别名: 1-butyl-5-isoxazol-3-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): 3.3220122
• LogD (pH = 7.4): 3.3220155
• Log P: 3.3220155
• 摩尔折射率: 95.8863 cm^3
• 极化性: 28.323294 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: 2.15
• LOG S: -2.98
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 7