1-ethyl-5-(3-fluoro-4-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 662753
• 分子式: C13H13FN4
• 平均质量: 244.2675232
• 单一同位素质量: 244.11242466
• SMILES: c12nc([nH]c1cnn2CC)c1cc(c(cc1)C)F
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C13H13FN4/c1-3-18-13-11(7-15-18)16-12(17-13)9-5-4-8(2)10(14)6-9/h4-7H,3H2,1-2H3,(H,16,17)
• InChIKey: BHRGNSAKNWMTEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.298172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7068403
• LogD (pH = 7.4): 2.730913
• Log P: 2.7360785
• 摩尔折射率: 89.1818 cm^3
• 极化性: 26.069351 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.13
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2