N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}acetamide

• ChemBase ID: 830119
• Molecular Formular: C19H22FN5O2
• Molecular Mass: 371.4086832
• Monoisotopic Mass: 371.17575319
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C19H22FN5O2/c1-4-25-12(3)18(11(2)24-25)23-17(26)10-21-9-14-7-13-5-6-15(20)8-16(13)22-19(14)27/h5-8,21H,4,9-10H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: RWGSGMOGACKBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}acetamide
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]amino}acetamide
• Synonyms: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.422637
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.71910226
• LogD (pH = 7.4): 0.88514805
• Log P: 1.2082069
• Molar Refractivity: 115.8146 cm^3
• Polarizability: 37.630573 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.28
• LOG S: -2.98
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 6