2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase编号: 747633
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nn2c(c1)ncc(c2)CCO)c1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C17H22N6O2/c1-22-5-2-12(3-6-22)8-15-19-17(25-21-15)14-9-16-18-10-13(4-7-24)11-23(16)20-14/h9-12,24H,2-8H2,1H3
• InChIKey: LOEBSPPOLDGURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC传统名: 2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.737161
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5238254
• LogD (pH = 7.4): 0.18573104
• Log P: 1.644791
• 摩尔折射率: 115.616 cm^3
• 极化性: 35.655746 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.05
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 5