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

• ChemBase编号: 845235
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c12nc(c3c(n(nc3C)c3ccccc3)C)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: Cc1nn(c(c1c1nc2c([nH]1)cnn2Cc1cccnc1)C)c1ccccc1
• InChI: InChI=1S/C21H19N7/c1-14-19(15(2)28(26-14)17-8-4-3-5-9-17)20-24-18-12-23-27(21(18)25-20)13-16-7-6-10-22-11-16/h3-12H,13H2,1-2H3,(H,24,25)
• InChIKey: DPMVSYAHWJTLJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.787458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4977372
• LogD (pH = 7.4): 2.629158
• Log P: 2.6466978
• 摩尔折射率: 129.7342 cm^3
• 极化性: 42.143375 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: 2.95
• LOG S: -3.12
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6