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

• ChemBase编号: 552482
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c(nc([nH]2)C2CC(OCC2)(C)C)n(nc1C(C)(C)C)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)C1CCOC(C1)(C)C)C(C)(C)C
• InChI: InChI=1S/C16H26N4O/c1-15(2,3)12-11-14(20(6)19-12)18-13(17-11)10-7-8-21-16(4,5)9-10/h10H,7-9H2,1-6H3,(H,17,18)
• InChIKey: BNTLSRKZBTWEEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.966609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6946118
• LogD (pH = 7.4): 2.86665
• Log P: 2.8705058
• 摩尔折射率: 94.6163 cm^3
• 极化性: 32.606564 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.92
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2