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

• ChemBase编号: 669942
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: c1(nc(on1)CN(Cc1c([nH]nc1)c1ccc(cc1)F)C)c1occc1
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H16FN5O2/c1-24(11-16-21-18(23-26-16)15-3-2-8-25-15)10-13-9-20-22-17(13)12-4-6-14(19)7-5-12/h2-9H,10-11H2,1H3,(H,20,22)
• InChIKey: VGOCPWVDAVMSKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.594136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7859303
• LogD (pH = 7.4): 2.9356496
• Log P: 3.0154722
• 摩尔折射率: 105.8759 cm^3
• 极化性: 36.64631 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.04
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6