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

• ChemBase编号: 506815
• 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(CCCO)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCCCN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H23F2N3O/c1-15-6-3-4-7-18(15)21-16(13-25(2)10-5-11-27)14-26(24-21)20-9-8-17(22)12-19(20)23/h3-4,6-9,12,14,27H,5,10-11,13H2,1-2H3
• InChIKey: IWXDWWWXHVVOTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9333725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1619332
• LogD (pH = 7.4): 2.860782
• Log P: 4.20222
• 摩尔折射率: 104.3583 cm^3
• 极化性: 40.76953 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.47
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7