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

• ChemBase编号: 536384
• 分子式: C13H13FN4
• 平均质量: 244.2675232
• 单一同位素质量: 244.11242466
• SMILES: c12nc([nH]c1cnn2C)c1c(c(c(cc1)C)F)C
• Canonical SMILES: Cc1ccc(c(c1F)C)c1[nH]c2c(n1)n(nc2)C
• InChI: InChI=1S/C13H13FN4/c1-7-4-5-9(8(2)11(7)14)12-16-10-6-15-18(3)13(10)17-12/h4-6H,1-3H3,(H,16,17)
• InChIKey: MTVVUXIDYWXPJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8610387
• LogD (pH = 7.4): 2.8877583
• Log P: 2.8926919
• 摩尔折射率: 89.4744 cm^3
• 极化性: 25.993736 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.85
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 1