1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine

• ChemBase编号: 348335
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(noc1C)CN1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H20N6O2/c1-12-18-16(20-24-12)11-22-8-6-21(7-9-22)10-13-2-3-15(23-13)14-4-5-17-19-14/h2-5H,6-11H2,1H3,(H,17,19)
• InChIKey: FPNFFCURKUFWNE-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-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 13.207279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.558711
• LogD (pH = 7.4): 0.98683983
• Log P: 1.2396169
• 摩尔折射率: 90.5509 cm^3
• 极化性: 34.805695 Å^3
• 极化表面积: 87.22 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: 7
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.12
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5