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

• ChemBase编号: 826289
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12nc([nH]c1cnn2Cc1oc(cc1)C)c1c(Cn2nccc2)cccc1
• Canonical SMILES: Cc1ccc(o1)Cn1ncc2c1nc([nH]2)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H18N6O/c1-14-7-8-16(27-14)13-26-20-18(11-22-26)23-19(24-20)17-6-3-2-5-15(17)12-25-10-4-9-21-25/h2-11H,12-13H2,1H3,(H,23,24)
• InChIKey: AJWBZCSXVVDEKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.249561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8350532
• LogD (pH = 7.4): 2.854095
• Log P: 2.8597615
• 摩尔折射率: 134.8448 cm^3
• 极化性: 39.198326 Å^3
• 极化表面积: 77.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.84
• 极化表面积: 77.46 Å^2