1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine

• ChemBase编号: 682542
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H23N7O/c1-12(2)14-10-17(24-16(20-14)4-5-18-24)23-8-6-22(7-9-23)11-15-19-13(3)25-21-15/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: QLQMFCJTEVIMKK-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-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
• IUPAC传统名: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 5-isopropyl-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): 2.2136807
• LogD (pH = 7.4): 2.3582883
• Log P: 2.3604815
• 摩尔折射率: 106.4786 cm^3
• 极化性: 35.4664 Å^3
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.09
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 4