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

• ChemBase编号: 498805
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: n1(nc(c(c1)CNCC(O)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CC(CNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)O
• InChI: InChI=1S/C20H21F2N3O/c1-13-5-3-4-6-17(13)20-15(11-23-10-14(2)26)12-25(24-20)19-8-7-16(21)9-18(19)22/h3-9,12,14,23,26H,10-11H2,1-2H3
• InChIKey: WYBQMECHWPPUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)propan-2-ol
• IUPAC传统名: 1-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}amino)propan-2-ol
• 别名: 1-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-propanol

理论计算性质

JChem

• Acid pKa: 15.296031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0749156
• LogD (pH = 7.4): 2.4250004
• Log P: 4.175787
• 摩尔折射率: 98.617 cm^3
• 极化性: 38.927483 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -4.75
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6