5-[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 757939
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: c1(c2nc(no2)CSC)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CSCc1noc(n1)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C13H20N4OS/c1-5-17-11(7-10(15-17)6-9(2)3)13-14-12(8-19-4)16-18-13/h7,9H,5-6,8H2,1-4H3
• InChIKey: DNORTDMQKZJTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)-3-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0546715
• LogD (pH = 7.4): 3.05471
• Log P: 3.0547104
• 摩尔折射率: 100.7778 cm^3
• 极化性: 30.169617 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.6
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6