({4-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 622250
• 分子式: C15H18F3N3
• 平均质量: 297.3187296
• 单一同位素质量: 297.14528225
• SMILES: c1(nn(c(c1c1ccc(CN(C)C)cc1)C)C)C(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)c1c(C)n(nc1C(F)(F)F)C)C
• InChI: InChI=1S/C15H18F3N3/c1-10-13(14(15(16,17)18)19-21(10)4)12-7-5-11(6-8-12)9-20(2)3/h5-8H,9H2,1-4H3
• InChIKey: JNEBEDJGVPHKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl}methyl)dimethylamine
• 别名: 1-{4-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.37315777
• LogD (pH = 7.4): 2.0525668
• Log P: 3.4529881
• 摩尔折射率: 89.3917 cm^3
• 极化性: 29.598225 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.54
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4