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

• ChemBase编号: 518372
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1c(C(n2nccc2)C)onc1c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1noc(n1)C(n1cccn1)C
• InChI: InChI=1S/C15H16N4O3/c1-10(19-8-4-7-16-19)15-17-14(18-22-15)12-6-5-11(20-2)9-13(12)21-3/h4-10H,1-3H3
• InChIKey: UWXIOPIYHJIDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxyphenyl)-5-[1-(1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2,4-dimethoxyphenyl)-5-[1-(pyrazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(2,4-dimethoxyphenyl)-5-[1-(1H-pyrazol-1-yl)ethyl]-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): 2.5161507
• LogD (pH = 7.4): 2.5162559
• Log P: 2.5162573
• 摩尔折射率: 102.3485 cm^3
• 极化性: 30.781954 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: 1.32
• LOG S: -2.52
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5