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

• ChemBase编号: 665775
• 分子式: C15H13FN6
• 平均质量: 296.3023232
• 单一同位素质量: 296.11857267
• SMILES: c12nc(c3cn(nc3)c3cc(F)ccc3)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C15H13FN6/c1-2-21-15-13(8-18-21)19-14(20-15)10-7-17-22(9-10)12-5-3-4-11(16)6-12/h3-9H,2H2,1H3,(H,19,20)
• InChIKey: BGGZWFDHJRASGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.794753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2964115
• LogD (pH = 7.4): 2.2933064
• Log P: 2.3084755
• 摩尔折射率: 102.5023 cm^3
• 极化性: 31.393127 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.35
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5