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

• ChemBase编号: 712319
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c12c(nc(c3cn(nc3C)c3ccccc3)[nH]2)n(nc1c1ncccc1)C
• Canonical SMILES: Cc1nn(cc1c1[nH]c2c(n1)n(nc2c1ccccn1)C)c1ccccc1
• InChI: InChI=1S/C20H17N7/c1-13-15(12-27(24-13)14-8-4-3-5-9-14)19-22-18-17(16-10-6-7-11-21-16)25-26(2)20(18)23-19/h3-12H,1-2H3,(H,22,23)
• InChIKey: IGKGDYMMGPETGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.07136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1321728
• LogD (pH = 7.4): 3.0687685
• Log P: 3.1415894
• 摩尔折射率: 124.3641 cm^3
• 极化性: 41.7959 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: 3.55
• LOG S: -4.82
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5