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

• ChemBase编号: 411790
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-15-22-18(24-28-15)14-25-9-11-26(12-10-25)20-13-17(16-5-3-2-4-6-16)23-19-7-8-21-27(19)20/h2-8,13H,9-12,14H2,1H3
• InChIKey: UGTWPBLNCOYILV-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-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-5-phenylpyrazolo[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): 2.8262236
• LogD (pH = 7.4): 3.015161
• Log P: 3.0181897
• 摩尔折射率: 117.4499 cm^3
• 极化性: 40.93862 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: 2.13
• LOG S: -2.75
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 4