2-ethoxy-5-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 628350
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cnc(cc1)OCC)c1c[nH]nc1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C17H20N6O/c1-2-24-16-4-3-12(7-18-16)10-23-6-5-14-15(11-23)22-17(21-14)13-8-19-20-9-13/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: CVDHJHDANOUBSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4902982
• LogD (pH = 7.4): 1.029957
• Log P: 1.2381817
• 摩尔折射率: 103.1008 cm^3
• 极化性: 35.359764 Å^3
• 极化表面积: 82.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.69
• 极化表面积: 82.72 Å^2
• 可自由旋转的化学键: 5