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

• ChemBase编号: 511873
• 分子式: C20H16F2N4O
• 平均质量: 366.3640464
• 单一同位素质量: 366.12921759
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C20H16F2N4O/c21-16-4-1-12(2-5-16)19-15(11-24-26-19)10-23-9-14-7-13-3-6-17(22)8-18(13)25-20(14)27/h1-8,11,23H,9-10H2,(H,24,26)(H,25,27)
• InChIKey: YPNKQEWEGFJAJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0817175
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7347093
• LogD (pH = 7.4): 2.4551768
• Log P: 3.384757
• 摩尔折射率: 101.3401 cm^3
• 极化性: 38.011864 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5