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

• ChemBase编号: 845355
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: n1(nc(c(c1C)Cc1nc(no1)CSC)C)c1ccccc1
• Canonical SMILES: CSCc1noc(n1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C16H18N4OS/c1-11-14(9-16-17-15(10-22-3)19-21-16)12(2)20(18-11)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3
• InChIKey: JIGXNMLEDAXJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-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): 3.2221127
• LogD (pH = 7.4): 3.2230258
• Log P: 3.2230375
• 摩尔折射率: 91.0442 cm^3
• 极化性: 34.1339 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: 3.01
• LOG S: -4.06
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5