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

• ChemBase编号: 834458
• 分子式: C17H12F2N4O
• 平均质量: 326.3001864
• 单一同位素质量: 326.09791746
• SMILES: c12nc([nH]c1cnn2c1ccccc1)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1c1[nH]c2c(n1)n(nc2)c1ccccc1)F)F
• InChI: InChI=1S/C17H12F2N4O/c1-24-13-8-7-11(18)15(19)14(13)16-21-12-9-20-23(17(12)22-16)10-5-3-2-4-6-10/h2-9H,1H3,(H,21,22)
• InChIKey: SFYFZJGMGWGZBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.307391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5050113
• LogD (pH = 7.4): 3.464657
• Log P: 3.5088382
• 摩尔折射率: 95.5299 cm^3
• 极化性: 33.165512 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: 4.23
• LOG S: -5.19
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6