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

• ChemBase编号: 388128
• 分子式: C14H12N8O
• 平均质量: 308.29808
• 单一同位素质量: 308.11340704
• SMILES: c1(c2c(nc[nH]2)C)n(c2ccc(Oc3nnn[nH]3)cc2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C14H12N8O/c1-9-12(17-8-16-9)13-15-6-7-22(13)10-2-4-11(5-3-10)23-14-18-20-21-19-14/h2-8H,1H3,(H,16,17)(H,18,19,20,21)
• InChIKey: QLVULAHZWUSVJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6581439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90598583
• LogD (pH = 7.4): -0.48721418
• Log P: -1.2291774
• 摩尔折射率: 104.5065 cm^3
• 极化性: 31.66636 Å^3
• 极化表面积: 110.19 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: 6
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.6
• 极化表面积: 110.19 Å^2
• 可自由旋转的化学键: 4