({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 725790
• 分子式: C24H25ClN4O
• 平均质量: 420.9345
• 单一同位素质量: 420.17168912
• SMILES: c1(c(nn(c1)C)C)CNCc1c(nc2c(c1)cc(cc2)C)OCc1c(Cl)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1ccccc1Cl)CNCc1cn(nc1C)C
• InChI: InChI=1S/C24H25ClN4O/c1-16-8-9-23-19(10-16)11-20(12-26-13-21-14-29(3)28-17(21)2)24(27-23)30-15-18-6-4-5-7-22(18)25/h4-11,14,26H,12-13,15H2,1-3H3
• InChIKey: SICXFWFMIAOGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(1,3-dimethylpyrazol-4-yl)methyl]amine
• 别名: ({2-[(2-chlorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9570715
• LogD (pH = 7.4): 4.674762
• Log P: 5.251678
• 摩尔折射率: 132.5701 cm^3
• 极化性: 47.82579 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.9
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7