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

• ChemBase编号: 521092
• 分子式: C20H20F3N3
• 平均质量: 359.3881096
• 单一同位素质量: 359.16093232
• SMILES: c1(c(c[nH]n1)CNCc1c(C(F)(F)F)cccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20F3N3/c1-13-7-8-15(9-14(13)2)19-17(12-25-26-19)11-24-10-16-5-3-4-6-18(16)20(21,22)23/h3-9,12,24H,10-11H2,1-2H3,(H,25,26)
• InChIKey: UFVZGRCTYUQNRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5103655
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5393834
• LogD (pH = 7.4): 4.1085978
• Log P: 5.4980187
• 摩尔折射率: 98.4263 cm^3
• 极化性: 37.30274 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: 4.4
• LOG S: -4.46
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5