1H,4H,5H,6H-cyclopenta[d]imidazole

• ChemBase编号: 310194
• 分子式: C6H8N2
• 平均质量: 108.14112
• 单一同位素质量: 108.06874827
• SMILES: n1c2c([nH]c1)CCC2
• Canonical SMILES: C1Cc2c(C1)nc[nH]2
• InChI: InChI=1S/C6H8N2/c1-2-5-6(3-1)8-4-7-5/h4H,1-3H2,(H,7,8)
• InChIKey: IIQDERIUJKTLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,4H,5H,6H-cyclopenta[d]imidazole
• IUPAC传统名: 1H,4H,5H,6H-cyclopenta[d]imidazole
• 别名: 1,4,5,6-tetrahydrocyclopenta[d]imidazole

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.46117026
• LogD (pH = 7.4): 0.33675784
• Log P: 0.50047094
• 摩尔折射率: 31.5017 cm^3
• 极化性: 11.780513 Å^3
• 极化表面积: 28.68 Å^2