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

• ChemBase编号: 535679
• 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)ccnc2
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1c1nc2c([nH]1)ccnc2
• InChI: InChI=1S/C17H15N5/c1-10-3-4-12(7-11(10)2)16-13(8-19-22-16)17-20-14-5-6-18-9-15(14)21-17/h3-9H,1-2H3,(H,19,22)(H,20,21)
• InChIKey: MTKXCANQIXXZQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.639042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4303577
• LogD (pH = 7.4): 3.4285097
• Log P: 3.4307044
• 摩尔折射率: 96.4472 cm^3
• 极化性: 35.434883 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: 3.69
• LOG S: -4.46
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2