3-(3,4-dimethylphenyl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1H-pyrazole

• ChemBase编号: 431676
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: c1(c2c(n[nH]c2)c2cc(c(cc2)C)C)nc2c([nH]1)cccn2
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1c1nc2c([nH]1)cccn2
• InChI: InChI=1S/C17H15N5/c1-10-5-6-12(8-11(10)2)15-13(9-19-22-15)16-20-14-4-3-7-18-17(14)21-16/h3-9H,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: VNDPJOLVDMSUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1H-pyrazole
• IUPAC传统名: 3-(3,4-dimethylphenyl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1H-pyrazole
• 别名: 2-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.289883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7552772
• LogD (pH = 7.4): 3.7508287
• Log P: 3.755709
• 摩尔折射率: 98.02 cm^3
• 极化性: 34.734085 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -4.45
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2