1-(4-{1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1H-imidazole

• ChemBase编号: 857089
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c12nc([nH]c1cnn2Cc1oc(cc1)C)c1ccc(n2cncc2)cc1
• Canonical SMILES: Cc1ccc(o1)Cn1ncc2c1nc([nH]2)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H16N6O/c1-13-2-7-16(26-13)11-25-19-17(10-21-25)22-18(23-19)14-3-5-15(6-4-14)24-9-8-20-12-24/h2-10,12H,11H2,1H3,(H,22,23)
• InChIKey: WGKKQSSGHOESNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.432621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9584337
• LogD (pH = 7.4): 2.4340377
• Log P: 2.4705927
• 摩尔折射率: 129.2772 cm^3
• 极化性: 38.122173 Å^3
• 极化表面积: 77.46 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: 1
• Log P: 3.7
• LOG S: -4.87
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 4