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

• ChemBase编号: 399927
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1nocc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1ccon1
• InChI: InChI=1S/C16H17FN4O/c1-20(11-13-7-8-22-19-13)9-12-10-21(2)18-16(12)14-5-3-4-6-15(14)17/h3-8,10H,9,11H2,1-2H3
• InChIKey: PUSQLFRYNXYIOT-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)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4449543
• LogD (pH = 7.4): 2.606276
• Log P: 2.6887708
• 摩尔折射率: 94.0171 cm^3
• 极化性: 32.122383 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.27
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5