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

• ChemBase编号: 567654
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1n(cnn1)CC
• Canonical SMILES: Cc1nn(cc1CNCCc1nncn1CC)CC=C
• InChI: InChI=1S/C14H22N6/c1-4-8-20-10-13(12(3)18-20)9-15-7-6-14-17-16-11-19(14)5-2/h4,10-11,15H,1,5-9H2,2-3H3
• InChIKey: UJUXVUVEUQSVCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6580532
• LogD (pH = 7.4): -1.1537814
• Log P: 0.35828933
• 摩尔折射率: 93.4189 cm^3
• 极化性: 30.28019 Å^3
• 极化表面积: 60.56 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: 1
• Log P: -0.36
• LOG S: -1.2
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 8