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

• ChemBase编号: 615481
• 分子式: C20H20F3N3
• 平均质量: 359.3881096
• 单一同位素质量: 359.16093232
• SMILES: n1(c(c(cn1)C(NCc1cc(C(F)(F)F)ccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3/c1-14(24-12-16-7-6-8-17(11-16)20(21,22)23)19-13-25-26(15(19)2)18-9-4-3-5-10-18/h3-11,13-14,24H,12H2,1-2H3
• InChIKey: CPNBGWGEWIEKPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0396214
• LogD (pH = 7.4): 3.7166524
• Log P: 4.835871
• 摩尔折射率: 97.8225 cm^3
• 极化性: 36.716637 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: 4.13
• LOG S: -6.01
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5