ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 563024
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nc(ccc1)C)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cccc(n1)C
• InChI: InChI=1S/C17H26N4/c1-6-20(11-16-10-8-9-13(3)18-16)12-17-14(4)19-21(7-2)15(17)5/h8-10H,6-7,11-12H2,1-5H3
• InChIKey: HACGVCBPFVODSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][(6-methylpyridin-2-yl)methyl]amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(6-methylpyridin-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6348407
• LogD (pH = 7.4): 1.97187
• Log P: 2.1066928
• 摩尔折射率: 99.2675 cm^3
• 极化性: 33.622677 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -0.99
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6