{[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 438933
• 分子式: C23H23ClN4O
• 平均质量: 406.90792
• 单一同位素质量: 406.15603906
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CNCc1cn(nc1)C)OCCc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCc1cnn(c1)C)OCCc1ccccc1
• InChI: InChI=1S/C23H23ClN4O/c1-28-16-18(14-26-28)13-25-15-20-11-19-7-8-21(24)12-22(19)27-23(20)29-10-9-17-5-3-2-4-6-17/h2-8,11-12,14,16,25H,9-10,13,15H2,1H3
• InChIKey: UIABEXHGCJPZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[7-chloro-2-(2-phenylethoxy)-3-quinolinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6701674
• LogD (pH = 7.4): 4.374132
• Log P: 4.895548
• 摩尔折射率: 127.6924 cm^3
• 极化性: 46.066566 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.7
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8