5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 504040
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(CCc2c[nH]nc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H20N6O2/c1-26(10-9-14-11-22-23-12-14)18-8-5-16(13-21-18)20-24-19(25-28-20)15-3-6-17(27-2)7-4-15/h3-8,11-13H,9-10H2,1-2H3,(H,22,23)
• InChIKey: SFDFPPFPKBLRCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8166924
• LogD (pH = 7.4): 3.9052668
• Log P: 3.9065273
• 摩尔折射率: 129.2902 cm^3
• 极化性: 40.599083 Å^3
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.11
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6