8-fluoro-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}quinoline-2-carboxamide

• ChemBase编号: 387519
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: n1c(C(=O)NC(c2c(n3nccc3)cccc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H17FN4O/c1-14(16-7-2-3-9-19(16)26-13-5-12-23-26)24-21(27)18-11-10-15-6-4-8-17(22)20(15)25-18/h2-14H,1H3,(H,24,27)
• InChIKey: OFMVVBBTPKUCIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.960579
• LogD (pH = 7.4): 3.960635
• Log P: 3.9606357
• 摩尔折射率: 101.1919 cm^3
• 极化性: 39.79105 Å^3
• 极化表面积: 59.81 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: 3.57
• LOG S: -4.88
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4