1-cyclopentyl-5-[5-(methoxymethyl)furan-2-yl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 772183
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C15H18N4O2/c1-20-9-11-6-7-13(21-11)14-17-12-8-16-19(15(12)18-14)10-4-2-3-5-10/h6-8,10H,2-5,9H2,1H3,(H,17,18)
• InChIKey: MJBJOYKJYHHSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[5-(methoxymethyl)furan-2-yl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-cyclopentyl-5-[5-(methoxymethyl)furan-2-yl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-cyclopentyl-5-[5-(methoxymethyl)-2-furyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.906031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9306296
• LogD (pH = 7.4): 1.8322473
• Log P: 1.9338735
• 摩尔折射率: 99.4243 cm^3
• 极化性: 30.706135 Å^3
• 极化表面积: 68.87 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: 3.15
• LOG S: -3.98
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 4