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

• ChemBase编号: 600734
• 分子式: C15H15FN4O
• 平均质量: 286.3042032
• 单一同位素质量: 286.12298934
• SMILES: c12c(nc([nH]2)c2c(ccc(c2)F)OC)n(nc1C1CC1)C
• Canonical SMILES: COc1ccc(cc1c1[nH]c2c(n1)n(nc2C1CC1)C)F
• InChI: InChI=1S/C15H15FN4O/c1-20-15-13(12(19-20)8-3-4-8)17-14(18-15)10-7-9(16)5-6-11(10)21-2/h5-8H,3-4H2,1-2H3,(H,17,18)
• InChIKey: IGURTNDCELDVHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.732864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.604376
• LogD (pH = 7.4): 2.601895
• Log P: 2.6193442
• 摩尔折射率: 97.8459 cm^3
• 极化性: 29.714855 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: 2.9
• LOG S: -3.77
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3