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

• ChemBase编号: 562742
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12nc([nH]c1cnn2Cc1c(OC)cccc1)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccccc1Cn1ncc2c1nc([nH]2)c1cc(F)ccc1OC
• InChI: InChI=1S/C19H17FN4O2/c1-25-16-6-4-3-5-12(16)11-24-19-15(10-21-24)22-18(23-19)14-9-13(20)7-8-17(14)26-2/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: QPVTWGZFOJFRHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.89875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2618377
• LogD (pH = 7.4): 3.2629383
• Log P: 3.2749796
• 摩尔折射率: 116.931 cm^3
• 极化性: 37.102913 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.08
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8