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

• ChemBase编号: 857590
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ncc(cc1)CC)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1ccc(cn1)CC
• InChI: InChI=1S/C18H28N4/c1-6-16-9-10-17(19-11-16)12-21(7-2)13-18-14(4)20-22(8-3)15(18)5/h9-11H,6-8,12-13H2,1-5H3
• InChIKey: CKFMELSTDUYOPH-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][(5-ethylpyridin-2-yl)methyl]amine
• IUPAC传统名: ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][(5-ethylpyridin-2-yl)methyl]amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(5-ethylpyridin-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): 1.4535725
• LogD (pH = 7.4): 2.7959993
• Log P: 2.9333127
• 摩尔折射率: 104.3182 cm^3
• 极化性: 35.466633 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -1.55
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7