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

• ChemBase编号: 510046
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c12n(ncc1[nH]c(n2)CC(C)(C)C)C(C(C)C)C
• Canonical SMILES: CC(C(n1ncc2c1nc([nH]2)CC(C)(C)C)C)C
• InChI: InChI=1S/C14H24N4/c1-9(2)10(3)18-13-11(8-15-18)16-12(17-13)7-14(4,5)6/h8-10H,7H2,1-6H3,(H,16,17)
• InChIKey: SXOHCVPCQGHLKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.301508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0037081
• LogD (pH = 7.4): 3.210449
• Log P: 3.2144907
• 摩尔折射率: 84.9293 cm^3
• 极化性: 29.047892 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: 4.31
• LOG S: -4.69
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 10