2-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 570300
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: n1(ncc(c1)c1nc2c(c(C(=O)N(C)C)c1)cccc2)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C21H17FN4O/c1-25(2)21(27)16-11-19(24-18-9-5-3-7-15(16)18)14-12-23-26(13-14)20-10-6-4-8-17(20)22/h3-13H,1-2H3
• InChIKey: ALBFKOSDEFUOGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6904414
• LogD (pH = 7.4): 3.6904883
• Log P: 3.690489
• 摩尔折射率: 102.1934 cm^3
• 极化性: 41.182365 Å^3
• 极化表面积: 51.02 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: 3.45
• LOG S: -4.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3