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

• ChemBase编号: 356046
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(nc(cc1C)C)Cc1ccc(c2nc(no2)CCOC)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H20N4O2/c1-12-10-13(2)21(19-12)11-14-4-6-15(7-5-14)17-18-16(20-23-17)8-9-22-3/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: HEFWBRXOJULUPX-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-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.741243
• LogD (pH = 7.4): 2.7439754
• Log P: 2.7440104
• 摩尔折射率: 110.8101 cm^3
• 极化性: 33.53882 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.57
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6