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

• ChemBase编号: 635856
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c12c([nH]c(n1)c1cn(nc1)C)c(nn2CCC(C)C)C
• Canonical SMILES: CC(CCn1nc(c2c1nc([nH]2)c1cnn(c1)C)C)C
• InChI: InChI=1S/C14H20N6/c1-9(2)5-6-20-14-12(10(3)18-20)16-13(17-14)11-7-15-19(4)8-11/h7-9H,5-6H2,1-4H3,(H,16,17)
• InChIKey: SSYAYISNRRHTMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8802028
• LogD (pH = 7.4): 1.8741813
• Log P: 1.8932955
• 摩尔折射率: 111.0927 cm^3
• 极化性: 30.519972 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: 3.06
• LOG S: -3.8
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4