[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(8-methoxyquinolin-2-yl)methyl]methylamine

• ChemBase编号: 753729
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1nc2c(OC)cccc2cc1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H24N4O/c1-13-17(14(2)22-21-13)10-11-23(3)12-16-9-8-15-6-5-7-18(24-4)19(15)20-16/h5-9H,10-12H2,1-4H3,(H,21,22)
• InChIKey: DAANMTZWYHDBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-2-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.278568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06905792
• LogD (pH = 7.4): 1.842778
• Log P: 2.6443477
• 摩尔折射率: 97.2592 cm^3
• 极化性: 38.234016 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.88
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6