8-fluoro-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 414013
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)c1nc2c(F)cccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H17FN4O/c1-26(13-16-12-23-25-19(16)14-6-3-2-4-7-14)21(27)18-11-10-15-8-5-9-17(22)20(15)24-18/h2-12H,13H2,1H3,(H,23,25)
• InChIKey: LJIMBTYGIYAREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.470764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0190644
• LogD (pH = 7.4): 4.0191765
• Log P: 4.019178
• 摩尔折射率: 101.7597 cm^3
• 极化性: 40.47931 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.6
• LOG S: -4.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4