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

• ChemBase编号: 688231
• 分子式: C15H14N8
• 平均质量: 306.32526
• 单一同位素质量: 306.13414249
• SMILES: c1(n(nnn1)c1ccccc1)Cn1c(c2c(nc[nH]2)C)ncc1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H14N8/c1-11-14(18-10-17-11)15-16-7-8-22(15)9-13-19-20-21-23(13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18)
• InChIKey: RRKHPQXQODIDPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35947394
• LogD (pH = 7.4): 0.8579559
• Log P: 0.87118727
• 摩尔折射率: 97.3094 cm^3
• 极化性: 32.66857 Å^3
• 极化表面积: 90.1 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: 1.85
• LOG S: -3.01
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 4