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

• ChemBase编号: 636004
• 分子式: C16H13N7
• 平均质量: 303.32132
• 单一同位素质量: 303.12324345
• SMILES: c1(nc(n[nH]1)c1ccccc1)C(n1nnnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(n1)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C16H13N7/c1-3-7-12(8-4-1)14(23-11-17-21-22-23)16-18-15(19-20-16)13-9-5-2-6-10-13/h1-11,14H,(H,18,19,20)
• InChIKey: BBLOXUSHJVIKLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.333646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0987487
• LogD (pH = 7.4): 3.0529382
• Log P: 3.0993795
• 摩尔折射率: 110.1047 cm^3
• 极化性: 32.52972 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.62
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4