3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-7-fluoro-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 771031
• 分子式: C25H27FN4O
• 平均质量: 418.5064832
• 单一同位素质量: 418.21688972
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCc1c([nH]nc1C)C)CCc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)n(CCc1ccccc1)c(=O)c(c2)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H27FN4O/c1-17-23(18(2)29-28-17)10-12-27-16-21-14-20-8-9-22(26)15-24(20)30(25(21)31)13-11-19-6-4-3-5-7-19/h3-9,14-15,27H,10-13,16H2,1-2H3,(H,28,29)
• InChIKey: WTMSYFOEGDHIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-7-fluoro-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-7-fluoro-1-(2-phenylethyl)quinolin-2-one
• 别名: 3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-7-fluoro-1-(2-phenylethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 16.281256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6554633
• LogD (pH = 7.4): 2.1116812
• Log P: 3.7057724
• 摩尔折射率: 123.3392 cm^3
• 极化性: 45.974674 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -6.25
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 8