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

• ChemBase编号: 514498
• 分子式: C12H20N4
• 平均质量: 220.314
• 单一同位素质量: 220.16879666
• SMILES: c12c(nc([nH]2)C(C)(C)C)n(nc1C(C)C)C
• Canonical SMILES: CC(c1nn(c2c1[nH]c(n2)C(C)(C)C)C)C
• InChI: InChI=1S/C12H20N4/c1-7(2)8-9-10(16(6)15-8)14-11(13-9)12(3,4)5/h7H,1-6H3,(H,13,14)
• InChIKey: APPYTOQDLNZHLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.963905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.826217
• LogD (pH = 7.4): 2.9921331
• Log P: 2.9958704
• 摩尔折射率: 76.01 cm^3
• 极化性: 25.278399 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.55
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2