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

• ChemBase编号: 727172
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)c1n[nH]cc1
• InChI: InChI=1S/C17H13N5O2/c1-23-13-5-2-11(3-6-13)16-20-17(24-22-16)12-4-7-14(18-10-12)15-8-9-19-21-15/h2-10H,1H3,(H,19,21)
• InChIKey: ZCWCVXBEFKVWDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.508769
• LogD (pH = 7.4): 3.5087876
• Log P: 3.508788
• 摩尔折射率: 109.5727 cm^3
• 极化性: 35.392124 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.33
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 4