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

• ChemBase编号: 350950
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: n1c(onc1CCOC)c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)c1n[nH]cc1
• InChI: InChI=1S/C13H13N5O2/c1-19-7-5-12-16-13(20-18-12)9-2-3-10(14-8-9)11-4-6-15-17-11/h2-4,6,8H,5,7H2,1H3,(H,15,17)
• InChIKey: KJRFVATYEUYFDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.867582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.822724
• LogD (pH = 7.4): 1.8227428
• Log P: 1.8227432
• 摩尔折射率: 83.4756 cm^3
• 极化性: 28.730293 Å^3
• 极化表面积: 89.72 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: 1
• Log P: 0.94
• LOG S: -1.97
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5