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

• ChemBase编号: 425757
• 分子式: C16H12N6
• 平均质量: 288.30668
• 单一同位素质量: 288.11234441
• SMILES: c1(c([nH]cn1)c1ccc(c2nn[nH]n2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc[nH]c1c1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C16H12N6/c1-2-4-11(5-3-1)14-15(18-10-17-14)12-6-8-13(9-7-12)16-19-21-22-20-16/h1-10H,(H,17,18)(H,19,20,21,22)
• InChIKey: BJUQTGOXWAUWNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.45399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0323923
• LogD (pH = 7.4): 3.0752537
• Log P: 3.2051184
• 摩尔折射率: 96.1529 cm^3
• 极化性: 34.450634 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -4.8
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3