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

• ChemBase编号: 839672
• 分子式: C22H19FN4O2
• 平均质量: 390.4102632
• 单一同位素质量: 390.14920409
• SMILES: n1(ncc(c1)c1nc2c(c(C(=O)N(C)C)c1)cc(cc2)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(C)C)F
• InChI: InChI=1S/C22H19FN4O2/c1-26(2)22(28)17-11-19(25-18-9-8-15(23)10-16(17)18)14-12-24-27(13-14)20-6-4-5-7-21(20)29-3/h4-13H,1-3H3
• InChIKey: SWKBJQBGHZHZAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5327997
• LogD (pH = 7.4): 3.5328176
• Log P: 3.5328178
• 摩尔折射率: 108.6566 cm^3
• 极化性: 43.677002 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.52
• LOG S: -5.05
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4