3-(2,6-dimethoxyphenyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 771863
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc(Cn2nc(cc2C)C)on1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1noc(n1)Cn1nc(cc1C)C)OC
• InChI: InChI=1S/C16H18N4O3/c1-10-8-11(2)20(18-10)9-14-17-16(19-23-14)15-12(21-3)6-5-7-13(15)22-4/h5-8H,9H2,1-4H3
• InChIKey: IBKBLOLXZGIIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxyphenyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2,6-dimethoxyphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-(2,6-dimethoxyphenyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3464627
• LogD (pH = 7.4): 2.348982
• Log P: 2.3490143
• 摩尔折射率: 107.5958 cm^3
• 极化性: 32.469738 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.34
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5