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

• ChemBase编号: 379798
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: n1n(c(c(c1C)CCc1nc(no1)CSC)C)C
• Canonical SMILES: CSCc1noc(n1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C12H18N4OS/c1-8-10(9(2)16(3)14-8)5-6-12-13-11(7-18-4)15-17-12/h5-7H2,1-4H3
• InChIKey: SICAPWMEKHMDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-[(methylthio)methyl]-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-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): 1.9889663
• LogD (pH = 7.4): 1.9916662
• Log P: 1.9917008
• 摩尔折射率: 86.1869 cm^3
• 极化性: 27.423569 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: 1.48
• LOG S: -2.41
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5