{1-[4-(3-methoxypropyl)-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: 759696
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n(cnn1)CCCOC)C(NCc1c(nn(c1)CC=C)C)C
• Canonical SMILES: COCCCn1cnnc1C(NCc1cn(nc1C)CC=C)C
• InChI: InChI=1S/C16H26N6O/c1-5-7-22-11-15(13(2)20-22)10-17-14(3)16-19-18-12-21(16)8-6-9-23-4/h5,11-12,14,17H,1,6-10H2,2-4H3
• InChIKey: CEGKGXSNQMBJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(3-methoxypropyl)-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: {1-[4-(3-methoxypropyl)-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-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9024322
• LogD (pH = 7.4): 0.26253113
• Log P: 0.34621713
• 摩尔折射率: 104.3737 cm^3
• 极化性: 34.736034 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -0.8
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 10