4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase编号: 341380
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(Cc2nc(on2)C)CC1)C
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H24N6O/c1-11-9-17(24-18(19-11)12(2)13(3)21-24)23-7-5-15(6-8-23)10-16-20-14(4)25-22-16/h9,15H,5-8,10H2,1-4H3
• InChIKey: PZXJGVONUYDYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• 别名: 2,3,5-trimethyl-7-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.77305
• LogD (pH = 7.4): 2.7733693
• Log P: 2.7733734
• 摩尔折射率: 107.7322 cm^3
• 极化性: 35.54128 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.52
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3