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

• ChemBase编号: 396233
• 分子式: C11H14N8
• 平均质量: 258.28246
• 单一同位素质量: 258.13414249
• SMILES: c1(c2n(ccn2)CCCc2nnn[nH]2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C11H14N8/c1-8-10(14-7-13-8)11-12-4-6-19(11)5-2-3-9-15-17-18-16-9/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16,17,18)
• InChIKey: DCAQEURVZKPXIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.44609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2251091
• LogD (pH = 7.4): -1.9252692
• Log P: -1.3548545
• 摩尔折射率: 82.0895 cm^3
• 极化性: 26.044996 Å^3
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.33
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 5