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

• ChemBase编号: 709893
• 分子式: C14H13F3N4
• 平均质量: 294.2750296
• 单一同位素质量: 294.1092311
• SMILES: c12c(nc([nH]1)c1c(cc(c(c1)F)F)F)n(nc2C(C)C)C
• Canonical SMILES: Fc1cc(F)c(cc1c1[nH]c2c(n1)n(nc2C(C)C)C)F
• InChI: InChI=1S/C14H13F3N4/c1-6(2)11-12-14(21(3)20-11)19-13(18-12)7-4-9(16)10(17)5-8(7)15/h4-6H,1-3H3,(H,18,19)
• InChIKey: BBTLZJYYSCKRDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.636269
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5132647
• LogD (pH = 7.4): 3.504559
• Log P: 3.5261452
• 摩尔折射率: 93.6177 cm^3
• 极化性: 27.350346 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: 4.08
• LOG S: -4.83
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2