{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 544183
• 分子式: C23H21F2N5
• 平均质量: 405.4431464
• 单一同位素质量: 405.17650214
• SMILES: n1(nc(c(c1)CNCc1ncc(nc1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Cc1ncc(nc1)CNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H21F2N5/c1-15-5-3-4-6-20(15)23-17(11-26-12-19-13-27-16(2)10-28-19)14-30(29-23)22-8-7-18(24)9-21(22)25/h3-10,13-14,26H,11-12H2,1-2H3
• InChIKey: GBOIKGVVYYFENC-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}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0060165
• LogD (pH = 7.4): 3.6180062
• Log P: 3.9512844
• 摩尔折射率: 112.274 cm^3
• 极化性: 44.19035 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.21
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6