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

• ChemBase编号: 564764
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)c1n[nH]cc1
• InChI: InChI=1S/C18H15N5O3/c1-24-15-5-3-4-12(16(15)25-2)17-21-18(26-23-17)11-6-7-13(19-10-11)14-8-9-20-22-14/h3-10H,1-2H3,(H,20,22)
• InChIKey: FBWBFHHWYXBULK-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-(1H-pyrazol-3-yl)pyridine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-pyrazol-3-yl)pyridine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-pyrazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 13.866043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3126848
• LogD (pH = 7.4): 3.3127036
• Log P: 3.3127038
• 摩尔折射率: 116.0359 cm^3
• 极化性: 37.912674 Å^3
• 极化表面积: 98.95 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: 1
• Log P: 2.92
• LOG S: -4.24
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 5