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

• ChemBase编号: 484721
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CC(C1)O
• Canonical SMILES: OC1CN(C1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C20H20FN3O/c1-14-2-8-18(9-3-14)24-11-16(10-23-12-19(25)13-23)20(22-24)15-4-6-17(21)7-5-15/h2-9,11,19,25H,10,12-13H2,1H3
• InChIKey: BVURWSZAHFELCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}azetidin-3-ol
• 别名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azetidinol

理论计算性质

JChem

• 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
• Acid pKa: 14.792507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8086247
• LogD (pH = 7.4): 3.831294
• Log P: 3.8878002
• 摩尔折射率: 96.9777 cm^3
• 极化性: 38.561398 Å^3

Provided by Chembridge

• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.28