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

• ChemBase编号: 652609
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(ncc1C)C)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1c(C)cnn1C)C
• InChI: InChI=1S/C18H22N4O/c1-13-10-20-22(3)16(13)12-21(2)11-14-7-8-17(23-4)18-15(14)6-5-9-19-18/h5-10H,11-12H2,1-4H3
• InChIKey: BIDJWXPPNLXNKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.052642643
• LogD (pH = 7.4): 1.8144873
• Log P: 2.5003817
• 摩尔折射率: 103.4199 cm^3
• 极化性: 36.466682 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.06
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5