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

• ChemBase ID: 440034
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(5,7-dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(5,7-dimethoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-(5,7-dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.030057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4724057
• LogD (pH = 7.4): 1.4714094
• Log P: 1.4724187
• Molar Refractivity: 91.8452 cm^3
• Polarizability: 34.112793 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.73
• LOG S: -3.19
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 6