5-[2-(2-fluorophenyl)ethyl]-3-methyl-2-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 652363
• 分子式: C21H18FN3O
• 平均质量: 347.3855232
• 单一同位素质量: 347.14339043
• SMILES: n12c(c(c(n1)c1ccccc1)C)[nH]c(cc2=O)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCc1cc(=O)n2c([nH]1)c(C)c(n2)c1ccccc1
• InChI: InChI=1S/C21H18FN3O/c1-14-20(16-8-3-2-4-9-16)24-25-19(26)13-17(23-21(14)25)12-11-15-7-5-6-10-18(15)22/h2-10,13,23H,11-12H2,1H3
• InChIKey: YKJUTYUWIIMQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-fluorophenyl)ethyl]-3-methyl-2-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-[2-(2-fluorophenyl)ethyl]-3-methyl-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-[2-(2-fluorophenyl)ethyl]-3-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 11.635378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0970874
• LogD (pH = 7.4): 5.0977254
• Log P: 5.0977335
• 摩尔折射率: 101.8878 cm^3
• 极化性: 38.44602 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4