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

• ChemBase编号: 863499
• 分子式: C20H17ClFN5O
• 平均质量: 397.8332832
• 单一同位素质量: 397.11056609
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1ccc(cc1)F)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H17ClFN5O/c1-26(11-14-10-23-27(12-14)18-7-5-17(22)6-8-18)13-19-24-20(25-28-19)15-3-2-4-16(21)9-15/h2-10,12H,11,13H2,1H3
• InChIKey: LOYXHJNQWXVFNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8743246
• LogD (pH = 7.4): 4.6501884
• Log P: 4.678645
• 摩尔折射率: 117.9504 cm^3
• 极化性: 40.959503 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 4.31
• LOG S: -4.75
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6