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

• ChemBase编号: 498982
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(ncnn1CC)C(NCc1c(nn(c1)CC=C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ncnn1CC)C)C
• InChI: InChI=1S/C14H22N6/c1-5-7-19-9-13(11(3)18-19)8-15-12(4)14-16-10-17-20(14)6-2/h5,9-10,12,15H,1,6-8H2,2-4H3
• InChIKey: FTWHWODVMBGCJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08403441
• LogD (pH = 7.4): 1.2112004
• Log P: 1.2866269
• 摩尔折射率: 103.2232 cm^3
• 极化性: 30.34717 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -1.69
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 7