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

• ChemBase编号: 503341
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n1c(onc1Cc1ccccc1)CN(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN(Cc1cnn(c1)c1ccc(cc1)F)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H20FN5O/c1-26(13-17-12-23-27(14-17)19-9-7-18(22)8-10-19)15-21-24-20(25-28-21)11-16-5-3-2-4-6-16/h2-10,12,14H,11,13,15H2,1H3
• InChIKey: DNYGWKVEYKQHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]({[1-(4-fluorophenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(3-benzyl-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): 3.6352153
• LogD (pH = 7.4): 4.0676756
• Log P: 4.0772347
• 摩尔折射率: 107.0808 cm^3
• 极化性: 40.15765 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.15
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7