6-(1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazole

• ChemBase编号: 174279
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: c1cccc2c1nc([nH]2)c1cc2c(c(c1)C)nc([nH]2)CCC
• Canonical SMILES: CCCc1nc2c([nH]1)cc(cc2C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H18N4/c1-3-6-16-19-15-10-12(9-11(2)17(15)22-16)18-20-13-7-4-5-8-14(13)21-18/h4-5,7-10H,3,6H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: SJDKRRCPDBARHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazole
• IUPAC传统名: 6-(1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazole
• 别名: 4'-Methyl-2'-propyl-2,6'-bi-1H-benzimidazole; Telmisartan-Desmethyl Dibenzimidazole Impurity; 7'-Methyl-2'-propyl-2,5'-bi-1H-benzimidazole

登记号

• CAS号: 884330-09-0
• PubChem SID: 164230189
• PubChem CID: 16726366

理论计算性质

• Acid pKa: 11.41924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.484149
• LogD (pH = 7.4): 4.318397
• Log P: 4.3521233
• 摩尔折射率: 97.6904 cm^3
• 极化性: 36.596367 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M326320

An impurity of Telmisartan (D294250).