ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[4-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 703878
• 分子式: C15H18F3N3
• 平均质量: 297.3187296
• 单一同位素质量: 297.14528225
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(C(F)(F)F)cc1)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3/c1-3-21(11-13-8-19-20(2)9-13)10-12-4-6-14(7-5-12)15(16,17)18/h4-9H,3,10-11H2,1-2H3
• InChIKey: WPHPOLUPGUDYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: ethyl[(1-methylpyrazol-4-yl)methyl]{[4-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(trifluoromethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8248941
• LogD (pH = 7.4): 2.5901268
• Log P: 3.3016322
• 摩尔折射率: 88.839 cm^3
• 极化性: 28.380503 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.84
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6