5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(1-methyl-1H-pyrazol-4-yl)pyridine

• ChemBase编号: 538689
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(c2cn(nc2)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)c1cnn(c1)C
• InChI: InChI=1S/C19H17N5O3/c1-24-11-13(10-21-24)15-8-7-12(9-20-15)19-22-18(23-27-19)14-5-4-6-16(25-2)17(14)26-3/h4-11H,1-3H3
• InChIKey: PBUHNEFPLHYCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(1-methyl-1H-pyrazol-4-yl)pyridine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(1-methylpyrazol-4-yl)pyridine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(1-methyl-1H-pyrazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9609234
• LogD (pH = 7.4): 2.9611745
• Log P: 2.9611776
• 摩尔折射率: 131.6239 cm^3
• 极化性: 39.670784 Å^3
• 极化表面积: 88.09 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: 7
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.26
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 5