N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 850826
• 分子式: C26H28FN5O
• 平均质量: 445.5318232
• 单一同位素质量: 445.22778876
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)Cn1nccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)Cn1cccn1)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C26H28FN5O/c1-19-5-8-21-16-22(26(30(2)3)29-24(21)15-19)17-31(25(33)18-32-13-4-12-28-32)14-11-20-6-9-23(27)10-7-20/h4-10,12-13,15-16H,11,14,17-18H2,1-3H3
• InChIKey: KFVFQKYWVWRUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.204354
• LogD (pH = 7.4): 4.7582617
• Log P: 4.7733855
• 摩尔折射率: 140.5628 cm^3
• 极化性: 49.579906 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.23
• LOG S: -6.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7