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

• ChemBase编号: 661536
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2nc(on2)C)CC1)C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H23N7O/c1-11-9-16(24-17(18-11)12(2)13(3)20-24)23-7-5-22(6-8-23)10-15-19-14(4)25-21-15/h9H,5-8,10H2,1-4H3
• InChIKey: NFYRHNOVVWUPQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7254293
• LogD (pH = 7.4): 1.873137
• Log P: 1.8753849
• 摩尔折射率: 106.9099 cm^3
• 极化性: 35.311222 Å^3
• 极化表面积: 75.59 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.12
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 3