5-[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-8-methoxyquinoline

• ChemBase编号: 861308
• 分子式: C15H13F2N3O
• 平均质量: 289.2800264
• 单一同位素质量: 289.10266849
• SMILES: c1(c(n(nc1)C(F)F)C)c1c2c(nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nccc2)c1cnn(c1C)C(F)F
• InChI: InChI=1S/C15H13F2N3O/c1-9-12(8-19-20(9)15(16)17)10-5-6-13(21-2)14-11(10)4-3-7-18-14/h3-8,15H,1-2H3
• InChIKey: PQOAFQVDMUPEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-8-methoxyquinoline
• IUPAC传统名: 5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-8-methoxyquinoline
• 别名: 5-[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1739647
• LogD (pH = 7.4): 3.1746259
• Log P: 3.1746342
• 摩尔折射率: 85.6407 cm^3
• 极化性: 30.191507 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.54
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3