methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 603684
• 分子式: C14H16F3N3
• 平均质量: 283.2921496
• 单一同位素质量: 283.12963219
• SMILES: c1(cn(nc1)C)CN(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C14H16F3N3/c1-19(8-11-7-18-20(2)9-11)10-12-5-3-4-6-13(12)14(15,16)17/h3-7,9H,8,10H2,1-2H3
• InChIKey: IMMJOGPFRAHTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[2-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8284633
• LogD (pH = 7.4): 2.5131636
• Log P: 2.9448242
• 摩尔折射率: 84.0904 cm^3
• 极化性: 26.558035 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.28
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5