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

• ChemBase编号: 703935
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(cn(nc1)c1c(C)cccc1)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H17N5/c1-11-4-2-3-5-14(11)21-9-12(8-20-21)15-16-13(6-7-17-15)18-10-19-16/h2-5,8-10,15,17H,6-7H2,1H3,(H,18,19)
• InChIKey: HBKXMYIFUYDSEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44104496
• LogD (pH = 7.4): 1.6104476
• Log P: 1.761454
• 摩尔折射率: 82.7969 cm^3
• 极化性: 31.823359 Å^3
• 极化表面积: 58.53 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: 1.3
• LOG S: -1.34
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2