5-(2-fluoro-6-methoxyphenyl)-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 693672
• 分子式: C17H13FN4O
• 平均质量: 308.3097232
• 单一同位素质量: 308.10733928
• SMILES: c12nc([nH]c1cnn2c1ccccc1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nc2c([nH]1)cnn2c1ccccc1)F
• InChI: InChI=1S/C17H13FN4O/c1-23-14-9-5-8-12(18)15(14)16-20-13-10-19-22(17(13)21-16)11-6-3-2-4-7-11/h2-10H,1H3,(H,20,21)
• InChIKey: QJNFMTARJGYPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-6-methoxyphenyl)-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2-fluoro-6-methoxyphenyl)-1-phenyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2-fluoro-6-methoxyphenyl)-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.401369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.361941
• LogD (pH = 7.4): 3.3300931
• Log P: 3.3661363
• 摩尔折射率: 95.3135 cm^3
• 极化性: 33.500145 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.98
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5