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

• ChemBase编号: 665288
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: c1(c(n(nc1C)C)C)CNCc1c(nc2c(c1)ccc(c2)OC)OCc1c(Cl)cccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCc1c(C)nn(c1C)C)OCc1ccccc1Cl
• InChI: InChI=1S/C25H27ClN4O2/c1-16-22(17(2)30(3)29-16)14-27-13-20-11-18-9-10-21(31-4)12-24(18)28-25(20)32-15-19-7-5-6-8-23(19)26/h5-12,27H,13-15H2,1-4H3
• InChIKey: IEWIMDBLGMXZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chlorophenyl)methoxy]-7-methoxyquinolin-3-yl}methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({2-[(2-chlorophenyl)methoxy]-7-methoxyquinolin-3-yl}methyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: ({2-[(2-chlorobenzyl)oxy]-7-methoxy-3-quinolinyl}methyl)[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4242568
• LogD (pH = 7.4): 4.1510906
• Log P: 4.7801466
• 摩尔折射率: 139.1418 cm^3
• 极化性: 50.327732 Å^3
• 极化表面积: 61.2 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: 6
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.26
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7