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

• ChemBase编号: 599288
• 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(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccccn1
• InChI: InChI=1S/C17H26N4O/c1-5-21-15(3)17(14(2)19-21)13-20(10-11-22-4)12-16-8-6-7-9-18-16/h6-9H,5,10-13H2,1-4H3
• InChIKey: DOZIZTVXAITBIN-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-2-ylmethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)(pyridin-2-ylmethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5582834
• LogD (pH = 7.4): 1.5232463
• Log P: 1.5715392
• 摩尔折射率: 100.9709 cm^3
• 极化性: 34.378853 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