{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 460958
• 分子式: C21H22F3N3O
• 平均质量: 389.4140896
• 单一同位素质量: 389.171497
• SMILES: n1(c(c(cn1)C(NCc1c(C(F)(F)F)cccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C21H22F3N3O/c1-14(25-12-16-6-4-5-7-20(16)21(22,23)24)19-13-26-27(15(19)2)17-8-10-18(28-3)11-9-17/h4-11,13-14,25H,12H2,1-3H3
• InChIKey: OMWIDJDARSQZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}({[2-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-[2-(trifluoromethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9035333
• LogD (pH = 7.4): 3.5893793
• Log P: 4.6782
• 摩尔折射率: 104.2857 cm^3
• 极化性: 39.253265 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.24
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5