3-(2,5-dimethylphenyl)-4-[1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 737954
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12nc(c3c(c4c(ccc(c4)C)C)n[nH]c3)[nH]c1cnn2CC(C)C
• Canonical SMILES: CC(Cn1ncc2c1nc([nH]2)c1c[nH]nc1c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H22N6/c1-11(2)10-25-19-16(9-21-25)22-18(23-19)15-8-20-24-17(15)14-7-12(3)5-6-13(14)4/h5-9,11H,10H2,1-4H3,(H,20,24)(H,22,23)
• InChIKey: GLEINJSOAWODOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6873865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3214393
• LogD (pH = 7.4): 4.312315
• Log P: 4.331553
• 摩尔折射率: 121.4538 cm^3
• 极化性: 39.687466 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 4.42
• LOG S: -5.41
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4