3-(4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 644142
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1(nc(on1)CN1CCN(c2c(C#N)nccn2)CC1)c1occc1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H15N7O2/c17-10-12-16(19-4-3-18-12)23-7-5-22(6-8-23)11-14-20-15(21-25-14)13-2-1-9-24-13/h1-4,9H,5-8,11H2
• InChIKey: FAGUQDCEWUSGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-(4-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2044115
• LogD (pH = 7.4): 1.5201511
• Log P: 1.526112
• 摩尔折射率: 100.2437 cm^3
• 极化性: 33.445297 Å^3
• 极化表面积: 108.11 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: 8
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.35
• 极化表面积: 108.11 Å^2
• 可自由旋转的化学键: 4