4-{1,3-dimethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(4-fluorophenyl)-1H-pyrazole

• ChemBase编号: 561080
• 分子式: C15H13FN6
• 平均质量: 296.3023232
• 单一同位素质量: 296.11857267
• SMILES: c12c([nH]c(n1)c1cn(nc1)c1ccc(cc1)F)c(nn2C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1[nH]c2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H13FN6/c1-9-13-15(21(2)20-9)19-14(18-13)10-7-17-22(8-10)12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,18,19)
• InChIKey: IYRZLWYBOQUYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,3-dimethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(4-fluorophenyl)-1H-pyrazole
• IUPAC传统名: 4-{1,3-dimethyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(4-fluorophenyl)pyrazole
• 别名: 5-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,3-dimethyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.682042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0696557
• LogD (pH = 7.4): 2.0635276
• Log P: 2.0830379
• 摩尔折射率: 102.3452 cm^3
• 极化性: 31.31132 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.13
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5