2-[3-(4-fluorophenyl)-5-{6-methylpyrazolo[1,5-a]pyrimidin-3-yl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 453424
• 分子式: C17H15FN6O
• 平均质量: 338.3390032
• 单一同位素质量: 338.12913735
• SMILES: c1(c2nc(nn2CCO)c2ccc(cc2)F)c2n(nc1)cc(cn2)C
• Canonical SMILES: OCCn1nc(nc1c1cnn2c1ncc(c2)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN6O/c1-11-8-19-16-14(9-20-24(16)10-11)17-21-15(22-23(17)6-7-25)12-2-4-13(18)5-3-12/h2-5,8-10,25H,6-7H2,1H3
• InChIKey: VCNYHGJVPGJNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenyl)-5-{6-methylpyrazolo[1,5-a]pyrimidin-3-yl}-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(4-fluorophenyl)-5-{6-methylpyrazolo[1,5-a]pyrimidin-3-yl}-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-(4-fluorophenyl)-5-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.383178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8062005
• LogD (pH = 7.4): 2.806208
• Log P: 2.806208
• 摩尔折射率: 133.9137 cm^3
• 极化性: 34.528103 Å^3
• 极化表面积: 81.13 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.87
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 4