{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[2-fluoro-5-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 449523
• 分子式: C20H19F4N3
• 平均质量: 377.3785728
• 单一同位素质量: 377.1515105
• SMILES: c1(c(c[nH]n1)CNCc1cc(C(F)(F)F)ccc1F)c1cc(c(cc1)C)C
• Canonical SMILES: Fc1ccc(cc1CNCc1c[nH]nc1c1ccc(c(c1)C)C)C(F)(F)F
• InChI: InChI=1S/C20H19F4N3/c1-12-3-4-14(7-13(12)2)19-16(11-26-27-19)10-25-9-15-8-17(20(22,23)24)5-6-18(15)21/h3-8,11,25H,9-10H2,1-2H3,(H,26,27)
• InChIKey: OIEQLLJTMIVZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[2-fluoro-5-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[2-fluoro-5-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[2-fluoro-5-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.510365
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1029005
• LogD (pH = 7.4): 4.8361225
• Log P: 5.640721
• 摩尔折射率: 98.6427 cm^3
• 极化性: 37.014473 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.54
• LOG S: -4.92
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5