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

• ChemBase编号: 828209
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NC(Cn2nccc2)C)cc1
• Canonical SMILES: CC(Cn1cccn1)Nc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-15(13-26-11-5-10-22-26)23-18-9-8-16(12-21-18)20-24-19(25-28-20)14-27-17-6-3-2-4-7-17/h2-12,15H,13-14H2,1H3,(H,21,23)
• InChIKey: NHBHMAUNLBRTMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.360867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2291503
• LogD (pH = 7.4): 3.3406541
• Log P: 3.3422883
• 摩尔折射率: 128.1238 cm^3
• 极化性: 39.92075 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: 2.94
• LOG S: -5.29
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 8