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

• ChemBase编号: 548893
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12nc(c3c(nn(c3)C)c3ccccc3)[nH]c1cnn2CC(C)C
• Canonical SMILES: CC(Cn1ncc2c1nc([nH]2)c1cn(nc1c1ccccc1)C)C
• InChI: InChI=1S/C18H20N6/c1-12(2)10-24-18-15(9-19-24)20-17(21-18)14-11-23(3)22-16(14)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3,(H,20,21)
• InChIKey: SNBQYQVNPQWKGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.680105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.418387
• LogD (pH = 7.4): 3.408836
• Log P: 3.428386
• 摩尔折射率: 126.5874 cm^3
• 极化性: 37.918865 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: 3.76
• LOG S: -4.75
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4