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

• ChemBase编号: 534772
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: n1(nc(c(c1)CN(CCOC)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H23F2N3O/c1-15-6-4-5-7-18(15)21-16(13-25(2)10-11-27-3)14-26(24-21)20-9-8-17(22)12-19(20)23/h4-9,12,14H,10-11,13H2,1-3H3
• InChIKey: HVQSTRGEJFIASM-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-methoxyethyl)methylamine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9620818
• LogD (pH = 7.4): 3.7227175
• Log P: 4.7853866
• 摩尔折射率: 104.2441 cm^3
• 极化性: 40.842537 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.4
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6