ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-{[(naphthalen-1-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

• ChemBase ID: 527780
• Molecular Formular: C28H26N4O3
• Molecular Mass: 466.53104
• Monoisotopic Mass: 466.20049071
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCc1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1cccc2c1cccc2)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C28H26N4O3/c1-3-35-28(34)23-17-30-32(25-15-27(33)31(2)24-14-7-6-13-22(24)25)26(23)18-29-16-20-11-8-10-19-9-4-5-12-21(19)20/h4-15,17,29H,3,16,18H2,1-2H3
• InChIKey: HXFCYARERHXVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-{[(naphthalen-1-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-{[(naphthalen-1-ylmethyl)amino]methyl}pyrazole-4-carboxylate
• Synonyms: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-{[(1-naphthylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6934873
• LogD (pH = 7.4): 3.3101044
• Log P: 3.64963
• Molar Refractivity: 147.9497 cm^3
• Polarizability: 52.975723 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.13
• LOG S: -5.24
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 6