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

• ChemBase编号: 507620
• 分子式: C15H13FN6
• 平均质量: 296.3023232
• 单一同位素质量: 296.11857267
• SMILES: c12nc(c3cn(nc3)C)[nH]c1cnn2Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc([nH]2)c1cnn(c1)C
• InChI: InChI=1S/C15H13FN6/c1-21-9-11(6-17-21)14-19-13-7-18-22(15(13)20-14)8-10-3-2-4-12(16)5-10/h2-7,9H,8H2,1H3,(H,19,20)
• InChIKey: UNBSSYJRILPVFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.800672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0066476
• LogD (pH = 7.4): 2.0032187
• Log P: 2.0181823
• 摩尔折射率: 112.908 cm^3
• 极化性: 30.644613 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: 2.72
• LOG S: -3.68
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3