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

• ChemBase编号: 317071
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cccnc1
• InChI: InChI=1S/C17H26N4O/c1-5-21-15(3)17(14(2)19-21)13-20(9-10-22-4)12-16-7-6-8-18-11-16/h6-8,11H,5,9-10,12-13H2,1-4H3
• InChIKey: FQFWUBHIENCTPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3096241
• LogD (pH = 7.4): 1.2359463
• Log P: 1.4900672
• 摩尔折射率: 101.4931 cm^3
• 极化性: 34.378006 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -0.28
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8