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

• ChemBase编号: 725695
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c12nc([nH]c2cnn1C(C(C)C)C)C(CCC)C
• Canonical SMILES: CCCC(c1[nH]c2c(n1)n(nc2)C(C(C)C)C)C
• InChI: InChI=1S/C14H24N4/c1-6-7-10(4)13-16-12-8-15-18(14(12)17-13)11(5)9(2)3/h8-11H,6-7H2,1-5H3,(H,16,17)
• InChIKey: VTMGZWVZVKQCDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223732
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4307122
• LogD (pH = 7.4): 3.6114132
• Log P: 3.6149793
• 摩尔折射率: 85.0811 cm^3
• 极化性: 29.04772 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.8
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 10