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

• ChemBase编号: 377914
• 分子式: C15H17F4N3
• 平均质量: 315.3091928
• 单一同位素质量: 315.13586044
• SMILES: C(c1cc(c(CN(CCc2cn(nc2)C)C)cc1)F)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1F)C(F)(F)F)CCc1cnn(c1)C
• InChI: InChI=1S/C15H17F4N3/c1-21(6-5-11-8-20-22(2)9-11)10-12-3-4-13(7-14(12)16)15(17,18)19/h3-4,7-9H,5-6,10H2,1-2H3
• InChIKey: QOKVSMLGYNFXPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.95947874
• LogD (pH = 7.4): 2.717052
• Log P: 3.3761873
• 摩尔折射率: 89.0618 cm^3
• 极化性: 28.102522 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: 2.5
• LOG S: -2.63
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6