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

• ChemBase编号: 838553
• 分子式: C11H16N4OS
• 平均质量: 252.33594
• 单一同位素质量: 252.10448215
• SMILES: c1(c2nc(no2)CSC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1onc(n1)CSC
• InChI: InChI=1S/C11H16N4OS/c1-4-5-15-8(2)9(6-12-15)11-13-10(7-17-3)14-16-11/h6H,4-5,7H2,1-3H3
• InChIKey: BEXANCUPDUMPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-methyl-1-propylpyrazol-4-yl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-(5-methyl-1-propyl-1H-pyrazol-4-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): 2.2509015
• LogD (pH = 7.4): 2.2509484
• Log P: 2.250949
• 摩尔折射率: 92.206 cm^3
• 极化性: 26.500317 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: 2.5
• LOG S: -3.18
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5