5-(5-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}furan-2-yl)-1H-pyrazole

• ChemBase编号: 775242
• 分子式: C18H13FN6O
• 平均质量: 348.3338232
• 单一同位素质量: 348.11348729
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc([nH]2)c1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C18H13FN6O/c19-12-3-1-2-11(8-12)10-25-18-14(9-21-25)22-17(23-18)16-5-4-15(26-16)13-6-7-20-24-13/h1-9H,10H2,(H,20,24)(H,22,23)
• InChIKey: CEIXDHAGCSTMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}furan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-(5-{1-[(3-fluorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}furan-2-yl)-2H-pyrazole
• 别名: 1-(3-fluorobenzyl)-5-[5-(1H-pyrazol-5-yl)-2-furyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.9199867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4387348
• LogD (pH = 7.4): 2.3429043
• Log P: 2.4419804
• 摩尔折射率: 114.9741 cm^3
• 极化性: 36.69865 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -5.35
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5