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

• ChemBase编号: 670255
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(onc1CC(C)C)c1cnc(NC(Cn2nccc2)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NC(Cn1cccn1)C)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)9-16-21-17(24-22-16)14-5-6-15(18-10-14)20-13(3)11-23-8-4-7-19-23/h4-8,10,12-13H,9,11H2,1-3H3,(H,18,20)
• InChIKey: QGMXANDWAKOXDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.378206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.117641
• LogD (pH = 7.4): 3.2296462
• Log P: 3.2312887
• 摩尔折射率: 115.9382 cm^3
• 极化性: 35.094837 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.98
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6