ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-{[(pyridin-3-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

• ChemBase ID: 314776
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCc1cnccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1cccnc1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C23H23N5O3/c1-3-31-23(30)18-14-26-28(21(18)15-25-13-16-7-6-10-24-12-16)20-11-22(29)27(2)19-9-5-4-8-17(19)20/h4-12,14,25H,3,13,15H2,1-2H3
• InChIKey: VNDAGGDDJGBJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-{[(pyridin-3-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-{[(pyridin-3-ylmethyl)amino]methyl}pyrazole-4-carboxylate
• Synonyms: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-{[(3-pyridinylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.102833405
• LogD (pH = 7.4): 1.3404377
• Log P: 1.4424809
• Molar Refractivity: 129.3426 cm^3
• Polarizability: 44.559586 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.46
• LOG S: -4.16
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 6