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

• ChemBase编号: 432183
• 分子式: C11H16N4OS
• 平均质量: 252.33594
• 单一同位素质量: 252.10448215
• SMILES: c1(c2nc(no2)CSC)n(nc(c1)C(C)C)C
• Canonical SMILES: CSCc1noc(n1)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C11H16N4OS/c1-7(2)8-5-9(15(3)13-8)11-12-10(6-17-4)14-16-11/h5,7H,6H2,1-4H3
• InChIKey: BYYYGJXKXZLOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-isopropyl-2-methylpyrazol-3-yl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-(3-isopropyl-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): 2.5133815
• LogD (pH = 7.4): 2.5134172
• Log P: 2.5134177
• 摩尔折射率: 91.4541 cm^3
• 极化性: 26.493736 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.48
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4