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

• ChemBase编号: 720995
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: c1(c(nn(c1)C)C)CN(Cc1nc(no1)Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C17H20FN5O/c1-12-14(10-23(3)20-12)9-22(2)11-17-19-16(21-24-17)8-13-6-4-5-7-15(13)18/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: MMYCZKVDMLZDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-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): 2.1008594
• LogD (pH = 7.4): 2.6137016
• Log P: 2.626387
• 摩尔折射率: 102.214 cm^3
• 极化性: 33.45462 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: 1.41
• LOG S: -2.67
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6