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

• ChemBase编号: 634872
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCCn2nccc2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCn1cccn1
• InChI: InChI=1S/C20H20N6O2/c1-27-17-6-3-15(4-7-17)13-19-24-20(28-25-19)16-5-8-18(22-14-16)21-10-12-26-11-2-9-23-26/h2-9,11,14H,10,12-13H2,1H3,(H,21,22)
• InChIKey: DJHBDGFSSVBXLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.05828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9327729
• LogD (pH = 7.4): 3.051924
• Log P: 3.0536876
• 摩尔折射率: 128.928 cm^3
• 极化性: 39.839092 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.25
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7