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

• ChemBase编号: 407034
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(nc(cc1C)C)CCN(Cc1nc2c(OC)cccc2cc1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C19H24N4O/c1-14-12-15(2)23(21-14)11-10-22(3)13-17-9-8-16-6-5-7-18(24-4)19(16)20-17/h5-9,12H,10-11,13H2,1-4H3
• InChIKey: SMYFWKKGHJZHEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66165185
• LogD (pH = 7.4): 2.2564201
• Log P: 2.5566103
• 摩尔折射率: 107.1966 cm^3
• 极化性: 38.23196 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.54
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5