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

• ChemBase编号: 327160
• 分子式: C17H18F2N6O
• 平均质量: 360.3612264
• 单一同位素质量: 360.15101567
• SMILES: c1(nonc1C)N1CCN(Cc2c(c3c(cc(cc3)F)F)n[nH]c2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(CC1)c1nonc1C
• InChI: InChI=1S/C17H18F2N6O/c1-11-17(23-26-22-11)25-6-4-24(5-7-25)10-12-9-20-21-16(12)14-3-2-13(18)8-15(14)19/h2-3,8-9H,4-7,10H2,1H3,(H,20,21)
• InChIKey: VGMSHYDEGBRFAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5207244
• LogD (pH = 7.4): 2.5349944
• Log P: 2.5902188
• 摩尔折射率: 95.3093 cm^3
• 极化性: 35.083744 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.65
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4