2-{4-phenyl-2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,6,8,10-pentaen-5-yl}ethan-1-ol

• ChemBase编号: 311055
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: c12n(cc(n1CCO)c1ccccc1)c1c(n2)cccc1
• Canonical SMILES: OCCn1c(cn2c1nc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C17H15N3O/c21-11-10-19-16(13-6-2-1-3-7-13)12-20-15-9-5-4-8-14(15)18-17(19)20/h1-9,12,21H,10-11H2
• InChIKey: XXBXEYPJLVNJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-phenyl-2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,6,8,10-pentaen-5-yl}ethan-1-ol
• IUPAC传统名: 2-{4-phenyl-2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,6,8,10-pentaen-5-yl}ethanol
• 别名: 2-(2-phenyl-1H-imidazo[1,2-a]benzimidazol-1-yl)ethanol

登记号

• CAS号: 36289-13-1
• MDL号: MFCD00964837

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5537958
• LogD (pH = 7.4): 2.4622998
• Log P: 2.5215168
• 摩尔折射率: 93.4172 cm^3
• 极化性: 33.754196 Å^3
• 极化表面积: 42.46 Å^2