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

• ChemBase编号: 781982
• 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(N(CCc2c[nH]nc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H22N6O2/c1-27(10-9-16-12-23-24-13-16)20-8-5-17(14-22-20)21-25-19(26-29-21)11-15-3-6-18(28-2)7-4-15/h3-8,12-14H,9-11H2,1-2H3,(H,23,24)
• InChIKey: FXVQPLQDZHVQQI-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-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxybenzyl)-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): 3.778997
• LogD (pH = 7.4): 3.8680372
• Log P: 3.8693051
• 摩尔折射率: 123.2254 cm^3
• 极化性: 41.679928 Å^3
• 极化表面积: 92.96 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.26
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 7