{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 431589
• 分子式: C20H19F4N3
• 平均质量: 377.3785728
• 单一同位素质量: 377.1515105
• SMILES: n1(c(c(cn1)C(NCc1ccc(C(F)(F)F)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H19F4N3/c1-13(25-11-15-6-8-16(9-7-15)20(22,23)24)19-12-26-27(14(19)2)18-5-3-4-17(21)10-18/h3-10,12-13,25H,11H2,1-2H3
• InChIKey: ZZKPBWLSPKGOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-(trifluoromethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1595557
• LogD (pH = 7.4): 3.826182
• Log P: 4.978573
• 摩尔折射率: 98.0389 cm^3
• 极化性: 36.44509 Å^3
• 极化表面积: 29.85 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: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.38
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5