3-(2,5-dimethylphenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazole

• ChemBase编号: 452874
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C17H19N5/c1-10-3-4-11(2)12(7-10)15-13(8-21-22-15)16-17-14(5-6-18-16)19-9-20-17/h3-4,7-9,16,18H,5-6H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: SQNRFAFMFVOBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylphenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazole
• IUPAC传统名: 3-(2,5-dimethylphenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazole
• 别名: 4-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.92729
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.830754
• LogD (pH = 7.4): 2.2214499
• Log P: 2.5263166
• 摩尔折射率: 87.928 cm^3
• 极化性: 34.284428 Å^3
• 极化表面积: 69.39 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: 3
• Log P: 1.35
• LOG S: -1.48
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2