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

• ChemBase编号: 408926
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1[nH]c2c(n1)n(nc2)Cc1cccc(c1)F
• InChI: InChI=1S/C19H17FN4O2/c1-25-14-6-7-15(17(9-14)26-2)18-22-16-10-21-24(19(16)23-18)11-12-4-3-5-13(20)8-12/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: BAXGLVBBMARJCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.067173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.258356
• LogD (pH = 7.4): 3.2666643
• Log P: 3.2749796
• 摩尔折射率: 116.931 cm^3
• 极化性: 37.09772 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: 3.95
• LOG S: -5.14
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8