1,2-dimethyl-5-[3-methyl-1-(3-methylbutyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole

• ChemBase编号: 318194
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c12c([nH]c(n1)c1n(c(nc1)C)C)c(nn2CCC(C)C)C
• Canonical SMILES: CC(CCn1nc(c2c1nc([nH]2)c1cnc(n1C)C)C)C
• InChI: InChI=1S/C15H22N6/c1-9(2)6-7-21-15-13(10(3)19-21)17-14(18-15)12-8-16-11(4)20(12)5/h8-9H,6-7H2,1-5H3,(H,17,18)
• InChIKey: AVRLZNCEFULIPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.695195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9992014
• LogD (pH = 7.4): 1.5719022
• Log P: 1.6137073
• 摩尔折射率: 104.359 cm^3
• 极化性: 32.28152 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.97
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4