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

• ChemBase编号: 505233
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n12c(nc(cc1N1CCN(Cc3nc(on3)C)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C18H25N7O/c1-12(2)15-10-18(25-17(20-15)9-13(3)21-25)24-7-5-23(6-8-24)11-16-19-14(4)26-22-16/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: SKCSZCHXQOLBEU-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-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
• IUPAC传统名: 1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 5-isopropyl-2-methyl-7-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}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): 2.4128997
• LogD (pH = 7.4): 2.5589907
• Log P: 2.5612094
• 摩尔折射率: 111.0701 cm^3
• 极化性: 37.223724 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: 2.11
• LOG S: -2.59
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 4