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

• ChemBase编号: 731969
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c([nH]c(n1)c1oc(cc1)COC)c(nn2C1CCCCC1)C
• Canonical SMILES: COCc1ccc(o1)c1[nH]c2c(n1)n(nc2C)C1CCCCC1
• InChI: InChI=1S/C17H22N4O2/c1-11-15-17(21(20-11)12-6-4-3-5-7-12)19-16(18-15)14-9-8-13(23-14)10-22-2/h8-9,12H,3-7,10H2,1-2H3,(H,18,19)
• InChIKey: HGNZSRQBSXIABK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.786211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5059729
• LogD (pH = 7.4): 2.3816109
• Log P: 2.5098124
• 摩尔折射率: 108.6168 cm^3
• 极化性: 34.306736 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: 3.98
• LOG S: -4.89
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 4