7-fluoro-N,2-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 411605
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c1(C(=O)N(CCc2c[nH]nc2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C17H17FN4O/c1-11-7-15(14-4-3-13(18)8-16(14)21-11)17(23)22(2)6-5-12-9-19-20-10-12/h3-4,7-10H,5-6H2,1-2H3,(H,19,20)
• InChIKey: WUAJTSAQMLQROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: 7-fluoro-N,2-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0189748
• LogD (pH = 7.4): 2.0202668
• Log P: 2.0202832
• 摩尔折射率: 86.714 cm^3
• 极化性: 33.11877 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: 1.46
• LOG S: -2.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4