7-fluoro-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 704373
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CCO)c1)cc(cc2)F
• Canonical SMILES: OCCn1ncc(c1)c1nc2cc(F)ccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C17H17FN4O2/c1-21(2)17(24)14-8-15(11-9-19-22(10-11)5-6-23)20-16-7-12(18)3-4-13(14)16/h3-4,7-10,23H,5-6H2,1-2H3
• InChIKey: JDVKQOGGGPEVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 7-fluoro-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.395894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3423855
• LogD (pH = 7.4): 1.342428
• Log P: 1.3424286
• 摩尔折射率: 99.0274 cm^3
• 极化性: 35.09567 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.24
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4