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

• ChemBase编号: 653450
• 分子式: C17H22F3N3O
• 平均质量: 341.3712896
• 单一同位素质量: 341.171497
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(OC(F)(F)F)cccc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)C)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O/c1-5-23(11-15-12(2)21-22(4)13(15)3)10-14-8-6-7-9-16(14)24-17(18,19)20/h6-9H,5,10-11H2,1-4H3
• InChIKey: KHQPDUMANVBPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(trifluoromethoxy)phenyl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({[2-(trifluoromethoxy)phenyl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[2-(trifluoromethoxy)benzyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1357727
• LogD (pH = 7.4): 3.7967777
• Log P: 4.185827
• 摩尔折射率: 95.6768 cm^3
• 极化性: 32.627113 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.27
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7