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

• ChemBase编号: 685885
• 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)ccc(c2)F
• Canonical SMILES: OCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(C)C)F
• InChI: InChI=1S/C17H17FN4O2/c1-21(2)17(24)14-8-16(11-9-19-22(10-11)5-6-23)20-15-4-3-12(18)7-13(14)15/h3-4,7-10,23H,5-6H2,1-2H3
• InChIKey: DIUBZMNNLYMEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 6-fluoro-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.395922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3423914
• LogD (pH = 7.4): 1.3424281
• Log P: 1.3424286
• 摩尔折射率: 99.0274 cm^3
• 极化性: 35.095695 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