ethyl 4-oxo-5-phenoxy-1-[1-(1H-pyrazol-1-yl)propan-2-yl]-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 410101
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(Cn1nccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(Cn1cccn1)C
• InChI: InChI=1S/C20H21N3O4/c1-3-26-20(25)17-13-22(15(2)12-23-11-7-10-21-23)14-18(19(17)24)27-16-8-5-4-6-9-16/h4-11,13-15H,3,12H2,1-2H3
• InChIKey: YOSQYMOTXBIKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-5-phenoxy-1-[1-(1H-pyrazol-1-yl)propan-2-yl]-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-5-phenoxy-1-[1-(pyrazol-1-yl)propan-2-yl]pyridine-3-carboxylate
• Synonyms: ethyl 1-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1831307
• LogD (pH = 7.4): 3.1832604
• Log P: 3.183262
• Molar Refractivity: 112.1416 cm^3
• Polarizability: 38.361366 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.67
• LOG S: -3.3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 8