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

• ChemBase编号: 824143
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(n1nnnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C18H17N7/c1-3-7-14(8-4-1)11-12-16-20-18(22-21-16)17(25-13-19-23-24-25)15-9-5-2-6-10-15/h1-10,13,17H,11-12H2,(H,20,21,22)
• InChIKey: RBTHVHSQJRMOSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.614477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4820018
• LogD (pH = 7.4): 3.4574137
• Log P: 3.4823966
• 摩尔折射率: 108.6409 cm^3
• 极化性: 35.380142 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 2.7
• LOG S: -3.92
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6