[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 628844
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1(nc(c(c1C)CC)C)CCNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCn1nc(c(c1C)CC)C)C
• InChI: InChI=1S/C17H27N5/c1-6-9-21-12-16(13(3)19-21)11-18-8-10-22-15(5)17(7-2)14(4)20-22/h6,12,18H,1,7-11H2,2-5H3
• InChIKey: TTXSDAWRUBXYNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4955849
• LogD (pH = 7.4): 1.164988
• Log P: 2.3405771
• 摩尔折射率: 114.3394 cm^3
• 极化性: 34.681423 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.26
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8