5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 624382
• 分子式: C13H22N4
• 平均质量: 234.34058
• 单一同位素质量: 234.18444672
• SMILES: c12c([nH]c(n1)CC(C)(C)C)cnn2CC(C)C
• Canonical SMILES: CC(Cn1ncc2c1nc([nH]2)CC(C)(C)C)C
• InChI: InChI=1S/C13H22N4/c1-9(2)8-17-12-10(7-14-17)15-11(16-12)6-13(3,4)5/h7,9H,6,8H2,1-5H3,(H,15,16)
• InChIKey: BBDUAOZPSCIFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2,2-dimethylpropyl)-1-isobutyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.308855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5797873
• LogD (pH = 7.4): 2.7937167
• Log P: 2.7979155
• 摩尔折射率: 80.5105 cm^3
• 极化性: 27.20374 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.33
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 9