5-[2-(benzyloxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 446285
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c12nc([nH]c1cnn2C)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C18H16N4O/c1-22-18-15(11-19-22)20-17(21-18)14-9-5-6-10-16(14)23-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,20,21)
• InChIKey: ZRHROVFGTVSLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(benzyloxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-[2-(benzyloxy)phenyl]-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-[2-(benzyloxy)phenyl]-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.0066185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2732036
• LogD (pH = 7.4): 3.2804363
• Log P: 3.289949
• 摩尔折射率: 110.2514 cm^3
• 极化性: 34.95002 Å^3
• 极化表面积: 55.73 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: 3.74
• LOG S: -4.61
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4