2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 510612
• 分子式: C15H14N6O
• 平均质量: 294.31126
• 单一同位素质量: 294.1229091
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ncccc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(c1ccccn1)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C15H14N6O/c22-15(12-3-1-2-5-16-12)21-6-4-11-13(9-21)20-14(19-11)10-7-17-18-8-10/h1-3,5,7-8H,4,6,9H2,(H,17,18)(H,19,20)
• InChIKey: DYTBGQJROLCPPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07737859
• LogD (pH = 7.4): 0.18537743
• Log P: 0.18703353
• 摩尔折射率: 91.5326 cm^3
• 极化性: 30.561085 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.33
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2