5-methyl-1-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 833005
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: n1nn(c(n1)C)CCc1n(ncn1)CCc1ccccc1
• Canonical SMILES: Cc1nnnn1CCc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C14H17N7/c1-12-17-18-19-20(12)10-8-14-15-11-16-21(14)9-7-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3
• InChIKey: WQNUJUOOHKSUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-{2-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• 别名: 5-methyl-1-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2643458
• LogD (pH = 7.4): 1.2648965
• Log P: 1.2649034
• 摩尔折射率: 104.0594 cm^3
• 极化性: 29.33797 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.96
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6