2-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 472979
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cn1ccnc1c1nccn1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N6/c1-21-10-7-17-15(21)16-18-8-11-22(16)9-6-14-19-12-4-2-3-5-13(12)20-14/h2-5,7-8,10-11H,6,9H2,1H3,(H,19,20)
• InChIKey: UGNJDEOCNDKGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• 别名: 1-[2-(1H-benzimidazol-2-yl)ethyl]-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.438276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.173117
• LogD (pH = 7.4): 1.8864186
• Log P: 1.9068835
• 摩尔折射率: 104.3775 cm^3
• 极化性: 32.748676 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.28
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4