N-ethyl-7-fluoro-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 705249
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CC)c2c(nc(c3c[nH]nc3)c1)cc(cc2)F
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)F)c1c[nH]nc1)Cc1nccn1C
• InChI: InChI=1S/C20H19FN6O/c1-3-27(12-19-22-6-7-26(19)2)20(28)16-9-17(13-10-23-24-11-13)25-18-8-14(21)4-5-15(16)18/h4-11H,3,12H2,1-2H3,(H,23,24)
• InChIKey: BGNFQVGWUDZQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-fluoro-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-7-fluoro-N-[(1-methylimidazol-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-ethyl-7-fluoro-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.238919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6198653
• LogD (pH = 7.4): 2.1508403
• Log P: 2.168508
• 摩尔折射率: 104.0588 cm^3
• 极化性: 40.882168 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5