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

• ChemBase编号: 620185
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCCc2cn(nc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCc1cnn(c1)C
• InChI: InChI=1S/C21H22N6O2/c1-27-14-16(12-24-27)9-10-22-19-8-5-17(13-23-19)21-25-20(26-29-21)11-15-3-6-18(28-2)7-4-15/h3-8,12-14H,9-11H2,1-2H3,(H,22,23)
• InChIKey: RHIMMTGJZTXXBN-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-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-pyridinamine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.72
• LOG S: -5.84
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7

JChem

• LogD (pH = 5.5): 3.1350443
• LogD (pH = 7.4): 3.257284
• Log P: 3.2591004
• 摩尔折射率: 134.2066 cm^3
• 极化性: 41.60039 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
• 质子受体: 6
• 质子供体: 1