[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine

• ChemBase编号: 411208
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: n1n(c(c(c1)CNCc1c(nc2c(c1)cc(cc2)C)OCc1c(C)cccc1)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1ccccc1C)CNCc1cnn(c1C)C
• InChI: InChI=1S/C25H28N4O/c1-17-9-10-24-21(11-17)12-22(13-26-14-23-15-27-29(4)19(23)3)25(28-24)30-16-20-8-6-5-7-18(20)2/h5-12,15,26H,13-14,16H2,1-4H3
• InChIKey: UCRPVQREKRCWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-({6-methyl-2-[(2-methylbenzyl)oxy]-3-quinolinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9149044
• LogD (pH = 7.4): 4.635672
• Log P: 5.229246
• 摩尔折射率: 133.3647 cm^3
• 极化性: 47.77339 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: 4.02
• LOG S: -6.73
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7