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

• ChemBase编号: 613842
• 分子式: C20H19F2N3O
• 平均质量: 355.3811664
• 单一同位素质量: 355.14961868
• SMILES: n1(nc(c(c1)CN1CC(C1)O)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OC1CN(C1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C20H19F2N3O/c1-13-4-2-3-5-17(13)20-14(9-24-11-16(26)12-24)10-25(23-20)19-7-6-15(21)8-18(19)22/h2-8,10,16,26H,9,11-12H2,1H3
• InChIKey: QUSVBSSDSWKYQW-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}azetidin-3-ol
• IUPAC传统名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}azetidin-3-ol
• 别名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.792507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.969227
• LogD (pH = 7.4): 3.9763439
• Log P: 4.0305023
• 摩尔折射率: 97.1941 cm^3
• 极化性: 38.199165 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.89
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4