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

• ChemBase编号: 512026
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1oc(cc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C18H22N4O2/c1-2-6-12(5-1)22-18-13(11-19-22)20-17(21-18)16-9-8-15(24-16)14-7-3-4-10-23-14/h8-9,11-12,14H,1-7,10H2,(H,20,21)
• InChIKey: OEHAGOKDKKVNGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.904927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8407617
• LogD (pH = 7.4): 2.7421584
• Log P: 2.8440068
• 摩尔折射率: 111.2365 cm^3
• 极化性: 35.49966 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.78
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3