6-fluoro-N-[1-(6-methylpyridin-3-yl)ethyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 495232
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(C(=O)NC(c2cnc(cc2)C)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)NC(c1ccc(nc1)C)C
• InChI: InChI=1S/C21H18FN5O/c1-12-3-4-14(9-23-12)13(2)26-21(28)18-8-20(15-10-24-25-11-15)27-19-6-5-16(22)7-17(18)19/h3-11,13H,1-2H3,(H,24,25)(H,26,28)
• InChIKey: VVNIXOLJMHUPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[1-(6-methylpyridin-3-yl)ethyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[1-(6-methylpyridin-3-yl)ethyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-N-[1-(6-methylpyridin-3-yl)ethyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2919445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4613414
• LogD (pH = 7.4): 2.7348669
• Log P: 2.7399244
• 摩尔折射率: 104.0884 cm^3
• 极化性: 41.334156 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.49
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4