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

• ChemBase编号: 502775
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c12nc([nH]c1cnn2C1CCCCC1)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)c1[nH]c2c(n1)n(nc2)C1CCCCC1
• InChI: InChI=1S/C16H20N4O2/c1-21-10-12-7-8-14(22-12)15-18-13-9-17-20(16(13)19-15)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,18,19)
• InChIKey: PPSILCDWDCPQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[5-(methoxymethyl)furan-2-yl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-cyclohexyl-5-[5-(methoxymethyl)furan-2-yl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-cyclohexyl-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): 2.3751984
• LogD (pH = 7.4): 2.276816
• Log P: 2.3784423
• 摩尔折射率: 104.0253 cm^3
• 极化性: 32.545853 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: 3.71
• LOG S: -4.56
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 4