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

• ChemBase编号: 612048
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: c1(c(c[nH]n1)CNCc1cc(OC(F)(F)F)ccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H20F3N3O/c1-13-6-7-16(8-14(13)2)19-17(12-25-26-19)11-24-10-15-4-3-5-18(9-15)27-20(21,22)23/h3-9,12,24H,10-11H2,1-2H3,(H,25,26)
• InChIKey: DKBGTHOAIFXMNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5103655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0889986
• LogD (pH = 7.4): 4.654619
• Log P: 6.051282
• 摩尔折射率: 95.5229 cm^3
• 极化性: 38.02159 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.54
• LOG S: -4.62
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6