ethyl 5-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 419738
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c12c(nn(c1CCN(C(=O)C1c3c(NC(=O)C1)cccc3)C2)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)C1CC(=O)Nc2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C22H24N4O4/c1-3-10-26-18-9-11-25(13-16(18)20(24-26)22(29)30-4-2)21(28)15-12-19(27)23-17-8-6-5-7-14(15)17/h3,5-8,15H,1,4,9-13H2,2H3,(H,23,27)
• InChIKey: HNVNJLYTUWFGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.7106085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5406791
• LogD (pH = 7.4): 1.5406791
• Log P: 1.5406793
• 摩尔折射率: 124.4195 cm^3
• 极化性: 42.153587 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.02
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4