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

• ChemBase编号: 760518
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(nc(on1)CCCc1c[nH]nc1)c1ncccc1C
• Canonical SMILES: Cc1cccnc1c1noc(n1)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H15N5O/c1-10-4-3-7-15-13(10)14-18-12(20-19-14)6-2-5-11-8-16-17-9-11/h3-4,7-9H,2,5-6H2,1H3,(H,16,17)
• InChIKey: CJWQTGLTNPIHOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.663158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.963697
• LogD (pH = 7.4): 2.9638658
• Log P: 2.963868
• 摩尔折射率: 86.6495 cm^3
• 极化性: 28.370514 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.19
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5