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

• ChemBase编号: 389502
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1(nc(cc1C)C)c1ccc(c2nc(no2)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C14H14N4O/c1-9-8-10(2)18(16-9)13-6-4-12(5-7-13)14-15-11(3)17-19-14/h4-8H,1-3H3
• InChIKey: UQWMNTDBFYVYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-1,2,4-oxadiazole
• 别名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-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): 2.70722
• LogD (pH = 7.4): 2.7085183
• Log P: 2.7085347
• 摩尔折射率: 84.503 cm^3
• 极化性: 28.07591 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.43
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2