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

• ChemBase编号: 531365
• 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(NCc2cn(nc2)CC)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCc1cnn(c1)CC
• InChI: InChI=1S/C21H22N6O2/c1-3-27-14-16(12-24-27)11-22-19-9-6-17(13-23-19)21-25-20(26-29-21)10-15-4-7-18(28-2)8-5-15/h4-9,12-14H,3,10-11H2,1-2H3,(H,22,23)
• InChIKey: ZGLKSBHTGRCMCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.261805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2212217
• LogD (pH = 7.4): 3.332947
• Log P: 3.334585
• 摩尔折射率: 134.2002 cm^3
• 极化性: 41.67412 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: 2.6
• LOG S: -5.84
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6