5-[3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 401066
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c[nH]c(=O)cc2)C1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C20H20N4O3/c1-2-27-17-6-4-3-5-14(17)19-15-12-24(10-9-16(15)22-23-19)20(26)13-7-8-18(25)21-11-13/h3-8,11H,2,9-10,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: KWLMXEYWOWOOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(2-ethoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[3-(2-ethoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.586787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0843344
• LogD (pH = 7.4): 1.0841322
• Log P: 1.0843829
• 摩尔折射率: 103.2336 cm^3
• 极化性: 39.491364 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.56
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 4