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

• ChemBase编号: 821467
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: c1(c2nc(no2)CSC)n(nc(c1)CC(C)C)C
• Canonical SMILES: CSCc1noc(n1)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C12H18N4OS/c1-8(2)5-9-6-10(16(3)14-9)12-13-11(7-18-4)15-17-12/h6,8H,5,7H2,1-4H3
• InChIKey: PBWRQYGRKMRFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-(3-isobutyl-1-methyl-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): 2.7048848
• LogD (pH = 7.4): 2.7049258
• Log P: 2.7049263
• 摩尔折射率: 96.0292 cm^3
• 极化性: 28.331299 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.04
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5