4-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 538780
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12nc(c3cn(nc3)C(C)C)[nH]c1cnn2Cc1occc1
• Canonical SMILES: CC(n1ncc(c1)c1[nH]c2c(n1)n(nc2)Cc1ccco1)C
• InChI: InChI=1S/C15H16N6O/c1-10(2)20-8-11(6-16-20)14-18-13-7-17-21(15(13)19-14)9-12-4-3-5-22-12/h3-8,10H,9H2,1-2H3,(H,18,19)
• InChIKey: ADXVLJBWLMQMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-[1-(furan-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1-isopropylpyrazole
• 别名: 1-(2-furylmethyl)-5-(1-isopropyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.794989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6979178
• LogD (pH = 7.4): 1.69396
• Log P: 1.7091099
• 摩尔折射率: 114.2499 cm^3
• 极化性: 31.536598 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: 2.59
• LOG S: -3.57
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 4