[(1-methyl-1H-pyrazol-4-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine

• ChemBase编号: 336938
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCc1cn(nc1)C)OCc1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1ccccc1C)CNCc1cnn(c1)C
• InChI: InChI=1S/C24H26N4O/c1-17-8-9-23-21(10-17)11-22(14-25-12-19-13-26-28(3)15-19)24(27-23)29-16-20-7-5-4-6-18(20)2/h4-11,13,15,25H,12,14,16H2,1-3H3
• InChIKey: VDLAIYNHAPLTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine
• IUPAC传统名: ({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: ({6-methyl-2-[(2-methylbenzyl)oxy]-3-quinolinyl}methyl)[(1-methyl-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): 2.7780466
• LogD (pH = 7.4): 4.4876137
• Log P: 5.0296845
• 摩尔折射率: 128.215 cm^3
• 极化性: 46.00884 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: 3.8
• LOG S: -6.23
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7