7-fluoro-2-(1H-pyrazol-4-yl)-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 575183
• 分子式: C16H12F4N4O
• 平均质量: 352.2862928
• 单一同位素质量: 352.0947239
• SMILES: c1(C(=O)NC(C(F)(F)F)C)c2c(nc(c3c[nH]nc3)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC(C(F)(F)F)C)c1c[nH]nc1
• InChI: InChI=1S/C16H12F4N4O/c1-8(16(18,19)20)23-15(25)12-5-13(9-6-21-22-7-9)24-14-4-10(17)2-3-11(12)14/h2-8H,1H3,(H,21,22)(H,23,25)
• InChIKey: ATFUEURUAFAOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-(1H-pyrazol-4-yl)-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-(1H-pyrazol-4-yl)-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide
• 别名: 7-fluoro-2-(1H-pyrazol-4-yl)-N-(2,2,2-trifluoro-1-methylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.239333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0567882
• LogD (pH = 7.4): 3.0568428
• Log P: 3.0568497
• 摩尔折射率: 82.4913 cm^3
• 极化性: 31.969429 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.65
• LOG S: -4.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3