ethyl 1-(2-methoxyethyl)-5-[2-(pyridin-3-yl)quinoline-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 648790
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(nc3c1cccc3)c1cnccc1)C2)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1cc(nc2c1cccc2)c1cccnc1)C(=O)OCC
• InChI: InChI=1S/C27H27N5O4/c1-3-36-27(34)25-21-17-31(12-10-24(21)32(30-25)13-14-35-2)26(33)20-15-23(18-7-6-11-28-16-18)29-22-9-5-4-8-19(20)22/h4-9,11,15-16H,3,10,12-14,17H2,1-2H3
• InChIKey: CRDJTNVTQOFFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyethyl)-5-[2-(pyridin-3-yl)quinoline-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyethyl)-5-[2-(pyridin-3-yl)quinoline-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-methoxyethyl)-5-{[2-(3-pyridinyl)-4-quinolinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6036625
• LogD (pH = 7.4): 2.626674
• Log P: 2.6269772
• 摩尔折射率: 145.7173 cm^3
• 极化性: 53.43718 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.76
• LOG S: -5.1
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5