4-({5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine

• ChemBase编号: 473480
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c12nc(c3c(n4nccc4)cc(cc3C)C)[nH]c1cnn2Cc1ccncc1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nc2c([nH]1)cnn2Cc1ccncc1
• InChI: InChI=1S/C21H19N7/c1-14-10-15(2)19(18(11-14)27-9-3-6-23-27)20-25-17-12-24-28(21(17)26-20)13-16-4-7-22-8-5-16/h3-12H,13H2,1-2H3,(H,25,26)
• InChIKey: AZXOZBYHHLBARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({5-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• 别名: 5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1-(4-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.182531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1667721
• LogD (pH = 7.4): 3.3336284
• Log P: 3.3426092
• 摩尔折射率: 130.0754 cm^3
• 极化性: 42.13861 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.73
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4