5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-pyrazol-1-yl)propan-2-yl]pyridin-2-amine

• ChemBase编号: 631895
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(noc1c1cnc(NC(Cn2nccc2)C)cc1)c1c(C)cccc1
• Canonical SMILES: CC(Cn1cccn1)Nc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H20N6O/c1-14-6-3-4-7-17(14)19-24-20(27-25-19)16-8-9-18(21-12-16)23-15(2)13-26-11-5-10-22-26/h3-12,15H,13H2,1-2H3,(H,21,23)
• InChIKey: FKSDUZHKNWIKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-pyrazol-1-yl)propan-2-yl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyrazol-1-yl)propan-2-yl]pyridin-2-amine
• 别名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.36583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.084292
• LogD (pH = 7.4): 4.1956635
• Log P: 4.197295
• 摩尔折射率: 137.9896 cm^3
• 极化性: 39.847656 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.65
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6