N-{1-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 647021
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nc3c(F)cccc3cc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C23H26FN5O2/c1-23(2,3)22(31)27-19-9-12-25-29(19)16-10-13-28(14-11-16)21(30)18-8-7-15-5-4-6-17(24)20(15)26-18/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,27,31)
• InChIKey: YECCFASGDVAJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-(1-{1-[(8-fluoro-2-quinolinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3216517
• LogD (pH = 7.4): 3.3217242
• Log P: 3.3217256
• 摩尔折射率: 126.9386 cm^3
• 极化性: 44.736225 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -6.59
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4