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

• ChemBase编号: 458633
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1(nc(cc1C)C)Cc1ccc(c2nc(no2)CC)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H18N4O/c1-4-15-17-16(21-19-15)14-7-5-13(6-8-14)10-20-12(3)9-11(2)18-20/h5-9H,4,10H2,1-3H3
• InChIKey: GJLGEYBZASWNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-ethyl-1,2,4-oxadiazole
• 别名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-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): 3.429002
• LogD (pH = 7.4): 3.4317348
• Log P: 3.4317698
• 摩尔折射率: 104.2842 cm^3
• 极化性: 31.0006 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: 2.97
• LOG S: -3.8
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4