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

• ChemBase编号: 837589
• 分子式: C12H13N7
• 平均质量: 255.27852
• 单一同位素质量: 255.12324345
• SMILES: n1c([nH]nc1CCc1ccccc1)Cn1nnnc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)Cn1cnnn1
• InChI: InChI=1S/C12H13N7/c1-2-4-10(5-3-1)6-7-11-14-12(16-15-11)8-19-9-13-17-18-19/h1-5,9H,6-8H2,(H,14,15,16)
• InChIKey: ITCWUUCNJNOVMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2395935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5816267
• LogD (pH = 7.4): 1.5757804
• Log P: 1.5818439
• 摩尔折射率: 84.283 cm^3
• 极化性: 25.823883 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.22
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5