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

• ChemBase编号: 366497
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: CCCc1cc(N2CCN(CC2)Cc2noc(n2)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H23N7O/c1-3-4-14-11-17(24-16(20-14)5-6-18-24)23-9-7-22(8-10-23)12-15-19-13(2)25-21-15/h5-6,11H,3-4,7-10,12H2,1-2H3
• InChIKey: OTYHPLFZFWBZNP-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-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}-5-propylpyrazolo[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): 2.096336
• LogD (pH = 7.4): 2.2418497
• Log P: 2.2440593
• 摩尔折射率: 106.5051 cm^3
• 极化性: 35.46679 Å^3
• 极化表面积: 75.59 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.24
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 5