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

• ChemBase编号: 417450
• 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)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C17H19FN6O/c1-23-5-7-24(8-6-23)11-15-20-17(25-22-15)14-10-19-21-16(14)12-3-2-4-13(18)9-12/h2-4,9-10H,5-8,11H2,1H3,(H,19,21)
• InChIKey: MEZUGQPCYHOXAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.597487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42840862
• LogD (pH = 7.4): 2.1231081
• Log P: 2.4557571
• 摩尔折射率: 104.5472 cm^3
• 极化性: 36.514946 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: 1.76
• LOG S: -2.19
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4