5-(2,4-difluorophenyl)-3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 777979
• 分子式: C14H14F2N4
• 平均质量: 276.2845664
• 单一同位素质量: 276.11865291
• SMILES: c12c([nH]c(n1)c1c(cc(cc1)F)F)c(nn2C(C)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)n(nc2C)C(C)C
• InChI: InChI=1S/C14H14F2N4/c1-7(2)20-14-12(8(3)19-20)17-13(18-14)10-5-4-9(15)6-11(10)16/h4-7H,1-3H3,(H,17,18)
• InChIKey: YLPFRSXXIHKSHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.764777
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8994913
• LogD (pH = 7.4): 2.8970642
• Log P: 2.913304
• 摩尔折射率: 93.3673 cm^3
• 极化性: 27.601627 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: 3.91
• LOG S: -4.56
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2