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

• ChemBase编号: 720146
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1nnc(o1)C
• InChI: InChI=1S/C16H18FN5O/c1-11-18-19-15(23-11)10-21(2)8-12-9-22(3)20-16(12)13-6-4-5-7-14(13)17/h4-7,9H,8,10H2,1-3H3
• InChIKey: UNVANGHVQLDQHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40021122
• LogD (pH = 7.4): 1.3713413
• Log P: 1.4204243
• 摩尔折射率: 97.7906 cm^3
• 极化性: 33.022236 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.25
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5