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

• ChemBase编号: 359347
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c3c(nc(c1)OC)cccc3)C2)c1c[nH]nc1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C20H18N6O2/c1-28-18-8-14(13-4-2-3-5-15(13)23-18)20(27)26-7-6-16-17(11-26)25-19(24-16)12-9-21-22-10-12/h2-5,8-10H,6-7,11H2,1H3,(H,21,22)(H,24,25)
• InChIKey: IDUBSYYQTRXBGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5036453
• LogD (pH = 7.4): 1.6116405
• Log P: 1.6132965
• 摩尔折射率: 114.7595 cm^3
• 极化性: 40.5786 Å^3
• 极化表面积: 99.79 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: 2
• Log P: 1.72
• LOG S: -3.4
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 3