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

• ChemBase编号: 624102
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(CCc2c[nH]nc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C20H20N6O2/c1-26(10-9-15-11-22-23-12-15)19-8-7-16(13-21-19)20-24-18(25-28-20)14-27-17-5-3-2-4-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,22,23)
• InChIKey: QEJGOKDHKOSADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• 别名: N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-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): 3.65747
• LogD (pH = 7.4): 3.7461493
• Log P: 3.7474113
• 摩尔折射率: 118.0024 cm^3
• 极化性: 39.922474 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: 2.61
• LOG S: -5.09
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 8