{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}dimethylamine

• ChemBase编号: 366588
• 分子式: C19H19F2N3
• 平均质量: 327.3710664
• 单一同位素质量: 327.15470406
• SMILES: n1(nc(c(c1)CN(C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C19H19F2N3/c1-13-6-4-5-7-16(13)19-14(11-23(2)3)12-24(22-19)18-9-8-15(20)10-17(18)21/h4-10,12H,11H2,1-3H3
• InChIKey: WYLNUDWCHJHAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}dimethylamine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}dimethylamine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8019419
• LogD (pH = 7.4): 3.5051382
• Log P: 4.832362
• 摩尔折射率: 93.2006 cm^3
• 极化性: 36.472 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: 3
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.57
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3