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

• ChemBase编号: 594047
• 分子式: C18H17F2N3
• 平均质量: 313.3444864
• 单一同位素质量: 313.139054
• SMILES: n1(nc(c(c1)CNC)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2N3/c1-12-5-3-4-6-15(12)18-13(10-21-2)11-23(22-18)17-8-7-14(19)9-16(17)20/h3-9,11,21H,10H2,1-2H3
• InChIKey: SBGQEGSZIUDBJP-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}(methyl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-methylmethanamine

理论计算性质

JChem

• 摩尔折射率: 87.9059 cm^3
• 极化性: 34.628338 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2794664
• LogD (pH = 7.4): 2.3904934
• Log P: 4.449314

Provided by Chembridge

• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.67