3-{1-methyl-5-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase编号: 462889
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c12c(nc([nH]2)c2cn(nc2)c2cc(ccc2)C)n(nc1c1cnccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1nc2c([nH]1)c(nn2C)c1cccnc1
• InChI: InChI=1S/C20H17N7/c1-13-5-3-7-16(9-13)27-12-15(11-22-27)19-23-18-17(14-6-4-8-21-10-14)25-26(2)20(18)24-19/h3-12H,1-2H3,(H,23,24)
• InChIKey: DVHNHPKHHDGTPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.287162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1132896
• LogD (pH = 7.4): 3.0913746
• Log P: 3.1377902
• 摩尔折射率: 125.1858 cm^3
• 极化性: 41.789906 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.09
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5