[(6-ethoxyquinolin-2-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 316449
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1(c(c(cn1)C(NCc1nc2c(cc(cc2)OCC)cc1)C)C)c1ccccc1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C24H26N4O/c1-4-29-22-12-13-24-19(14-22)10-11-20(27-24)15-25-17(2)23-16-26-28(18(23)3)21-8-6-5-7-9-21/h5-14,16-17,25H,4,15H2,1-3H3
• InChIKey: OHZUKMMRJQVFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-ethoxyquinolin-2-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(6-ethoxyquinolin-2-yl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[(6-ethoxy-2-quinolinyl)methyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2469103
• LogD (pH = 7.4): 3.9317005
• Log P: 4.396286
• 摩尔折射率: 116.4597 cm^3
• 极化性: 46.87852 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.78
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5