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

• ChemBase编号: 602038
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(c2nc(no2)CN2CCN(CC2)C)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN6O/c1-23-6-8-24(9-7-23)11-16-19-17(25-22-16)15-10-14(20-21-15)12-2-4-13(18)5-3-12/h2-5,10H,6-9,11H2,1H3,(H,20,21)
• InChIKey: MUBBYPWZRCNOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[5-(4-fluorophenyl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 9.153632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3088869
• LogD (pH = 7.4): 1.9971769
• Log P: 2.2586663
• 摩尔折射率: 104.4247 cm^3
• 极化性: 36.503582 Å^3
• 极化表面积: 74.08 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: 1
• Log P: 1.35
• LOG S: -1.83
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4