N-(1-ethyl-5-oxopyrrolidin-3-yl)-7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 740411
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c2nc3c(c(C(=O)NC4CC(=O)N(C4)CC)c2)ccc(c3)F)cn(nc1)C
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1cc(nc2c1ccc(c2)F)c1cnn(c1)C
• InChI: InChI=1S/C20H20FN5O2/c1-3-26-11-14(7-19(26)27)23-20(28)16-8-17(12-9-22-25(2)10-12)24-18-6-13(21)4-5-15(16)18/h4-6,8-10,14H,3,7,11H2,1-2H3,(H,23,28)
• InChIKey: WTNLNPAEAGXOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-7-fluoro-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-(1-ethyl-5-oxo-3-pyrrolidinyl)-7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.233036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4092625
• LogD (pH = 7.4): 1.4093095
• Log P: 1.4093101
• 摩尔折射率: 112.6878 cm^3
• 极化性: 40.484653 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.58
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4