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

• ChemBase编号: 434434
• 分子式: C25H23N5O3
• 平均质量: 441.48182
• 单一同位素质量: 441.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(nc3c1cccc3)c1ccncc1)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• InChI: InChI=1S/C25H23N5O3/c1-3-33-25(32)23-19-15-30(13-10-22(19)29(2)28-23)24(31)18-14-21(16-8-11-26-12-9-16)27-20-7-5-4-6-17(18)20/h4-9,11-12,14H,3,10,13,15H2,1-2H3
• InChIKey: COBDQHKIRRSPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-5-[2-(pyridin-4-yl)quinoline-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-5-[2-(pyridin-4-yl)quinoline-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-methyl-5-{[2-(4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.655417
• LogD (pH = 7.4): 2.6737132
• Log P: 2.6739528
• 摩尔折射率: 134.6738 cm^3
• 极化性: 49.0645 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 2.83
• LOG S: -5.57
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 3