methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})(3,3,3-trifluoro-2-methylpropyl)amine

• ChemBase编号: 618179
• 分子式: C15H18F3N3
• 平均质量: 297.3187296
• 单一同位素质量: 297.14528225
• SMILES: C(C(CN(Cc1cc(n2nccc2)ccc1)C)C)(F)(F)F
• Canonical SMILES: CN(CC(C(F)(F)F)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H18F3N3/c1-12(15(16,17)18)10-20(2)11-13-5-3-6-14(9-13)21-8-4-7-19-21/h3-9,12H,10-11H2,1-2H3
• InChIKey: TZZULZQECIIJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})(3,3,3-trifluoro-2-methylpropyl)amine
• IUPAC传统名: methyl({[3-(pyrazol-1-yl)phenyl]methyl})(3,3,3-trifluoro-2-methylpropyl)amine
• 别名: 3,3,3-trifluoro-N,2-dimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.61401737
• LogD (pH = 7.4): 2.4046073
• Log P: 3.3924217
• 摩尔折射率: 77.4875 cm^3
• 极化性: 29.111368 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: 3.41
• LOG S: -3.27
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6