3-{2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase编号: 639219
• 分子式: C18H16N8O
• 平均质量: 360.37264
• 单一同位素质量: 360.14470717
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c(c3nc[nH]n3)cccc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H16N8O/c27-18(13-4-2-1-3-12(13)17-19-10-22-25-17)26-6-5-14-15(9-26)24-16(23-14)11-7-20-21-8-11/h1-4,7-8,10H,5-6,9H2,(H,20,21)(H,23,24)(H,19,22,25)
• InChIKey: CIQGLTASWSNIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{2-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}-1H-1,2,4-triazole
• 别名: 2-(1H-pyrazol-4-yl)-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.820541
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8946922
• LogD (pH = 7.4): 0.9881985
• Log P: 1.0056707
• 摩尔折射率: 122.3341 cm^3
• 极化性: 37.655243 Å^3
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.67
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 3