7-fluoro-N,2-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 406508
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H19FN4O/c1-15-11-20(19-8-7-17(23)13-21(19)25-15)22(28)26(2)14-16-5-3-6-18(12-16)27-10-4-9-24-27/h3-13H,14H2,1-2H3
• InChIKey: LKJLHOASKDLNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• 别名: 7-fluoro-N,2-dimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.512055
• LogD (pH = 7.4): 3.5132415
• Log P: 3.5132565
• 摩尔折射率: 106.6333 cm^3
• 极化性: 41.545868 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4