({2-[(2-chlorophenyl)methoxy]-7-fluoroquinolin-3-yl}methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 620322
• 分子式: C23H22ClFN4O
• 平均质量: 424.8983832
• 单一同位素质量: 424.14661724
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCCc1cn(nc1)C)OCc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNCCc1cnn(c1)C)OCc1ccccc1Cl
• InChI: InChI=1S/C23H22ClFN4O/c1-29-14-16(12-27-29)8-9-26-13-19-10-17-6-7-20(25)11-22(17)28-23(19)30-15-18-4-2-3-5-21(18)24/h2-7,10-12,14,26H,8-9,13,15H2,1H3
• InChIKey: CUCYYLBQPFPNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chlorophenyl)methoxy]-7-fluoroquinolin-3-yl}methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: ({2-[(2-chlorophenyl)methoxy]-7-fluoroquinolin-3-yl}methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: ({2-[(2-chlorobenzyl)oxy]-7-fluoro-3-quinolinyl}methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.029615
• LogD (pH = 7.4): 3.5427406
• Log P: 5.0382495
• 摩尔折射率: 127.9088 cm^3
• 极化性: 45.69764 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.76
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8