6-fluoro-N-(1-methylpiperidin-4-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 825936
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)NC3CCN(CC3)C)c1)cc(cc2)F
• Canonical SMILES: CN1CCC(CC1)NC(=O)c1cc(nc2c1cc(F)cc2)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H26FN5O/c1-14(2)28-13-15(12-24-28)21-11-19(18-10-16(23)4-5-20(18)26-21)22(29)25-17-6-8-27(3)9-7-17/h4-5,10-14,17H,6-9H2,1-3H3,(H,25,29)
• InChIKey: HVNMHSBILUTPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(1-methylpiperidin-4-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-(1-isopropylpyrazol-4-yl)-N-(1-methylpiperidin-4-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-2-(1-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.172126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28928766
• LogD (pH = 7.4): 1.4569248
• Log P: 2.6090436
• 摩尔折射率: 122.4569 cm^3
• 极化性: 44.48818 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.81
• LOG S: -4.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4