ethyl 4-(5,7-dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 440034
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(c(n[nH]c1)C(=O)OCC)C1c2c(NC(=O)C1)cc(cc2OC)OC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1C1CC(=O)Nc2c1c(OC)cc(c2)OC
• InChI: InChI=1S/C17H19N3O5/c1-4-25-17(22)16-11(8-18-20-16)10-7-14(21)19-12-5-9(23-2)6-13(24-3)15(10)12/h5-6,8,10H,4,7H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: XPNXKGGEWUZHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5,7-dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-(5,7-dimethoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-(5,7-dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.030057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4724057
• LogD (pH = 7.4): 1.4714094
• Log P: 1.4724187
• 摩尔折射率: 91.8452 cm^3
• 极化性: 34.112793 Å^3
• 极化表面积: 102.54 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: 2
• Log P: 1.73
• LOG S: -3.19
• 极化表面积: 102.54 Å^2
• 可自由旋转的化学键: 6