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

• ChemBase编号: 574398
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: c12nc([nH]c1cnn2Cc1oc(cc1)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1[nH]c2c(n1)n(nc2)Cc1ccc(o1)C
• InChI: InChI=1S/C17H15FN4O2/c1-10-3-5-12(24-10)9-22-17-14(8-19-22)20-16(21-17)11-4-6-15(23-2)13(18)7-11/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: FKGWCXYDYIJHOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.300905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6648633
• LogD (pH = 7.4): 2.6873455
• Log P: 2.6924589
• 摩尔折射率: 108.0084 cm^3
• 极化性: 33.22841 Å^3
• 极化表面积: 68.87 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.99
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 4