5-(2,2-dimethyloxan-4-yl)-1-(4-methoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 686423
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c([nH]c(n1)C1CC(OCC1)(C)C)c(nn2c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1nc([nH]2)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-16-18(23(22-12)14-5-7-15(24-4)8-6-14)21-17(20-16)13-9-10-25-19(2,3)11-13/h5-8,13H,9-11H2,1-4H3,(H,20,21)
• InChIKey: BEKJVNTWIDEJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethyloxan-4-yl)-1-(4-methoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2,2-dimethyloxan-4-yl)-1-(4-methoxyphenyl)-3-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(4-methoxyphenyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.93362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4636085
• LogD (pH = 7.4): 2.5685759
• Log P: 2.5712564
• 摩尔折射率: 96.8354 cm^3
• 极化性: 38.10687 Å^3
• 极化表面积: 64.96 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: 3.6
• LOG S: -4.76
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 3