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

• ChemBase编号: 447075
• 分子式: C20H21F2N3S
• 平均质量: 373.4626464
• 单一同位素质量: 373.14242513
• SMILES: n1(nc(c(c1)CNCCSC)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CSCCNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C20H21F2N3S/c1-14-5-3-4-6-17(14)20-15(12-23-9-10-26-2)13-25(24-20)19-8-7-16(21)11-18(19)22/h3-8,11,13,23H,9-10,12H2,1-2H3
• InChIKey: PLHNCHJWMSNLGB-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}[2-(methylsulfanyl)ethyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(methylsulfanyl)ethyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(methylthio)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1256258
• LogD (pH = 7.4): 3.436343
• Log P: 5.241683
• 摩尔折射率: 105.0318 cm^3
• 极化性: 41.373318 Å^3
• 极化表面积: 29.85 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: 1
• Log P: 4.91
• LOG S: -6.02
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6