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

• ChemBase编号: 450798
• 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(F)cccc2OC)n(nc1C1CC1)C
• Canonical SMILES: COc1cccc(c1c1nc2c([nH]1)c(nn2C)C1CC1)F
• InChI: InChI=1S/C15H15FN4O/c1-20-15-13(12(19-20)8-6-7-8)17-14(18-15)11-9(16)4-3-5-10(11)21-2/h3-5,8H,6-7H2,1-2H3,(H,17,18)
• InChIKey: YLUZREPHXUJXKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.338913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6115446
• LogD (pH = 7.4): 2.5780187
• Log P: 2.6193442
• 摩尔折射率: 97.8459 cm^3
• 极化性: 29.720415 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