N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 317012
• Molecular Formular: C16H18FN5O2
• Molecular Mass: 331.3448232
• Monoisotopic Mass: 331.14445306
• SMILES: n1c(n(nc1C)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCn1nc(nc1C)C)F
• InChI: InChI=1S/C16H18FN5O2/c1-9-19-10(2)22(21-9)6-5-18-16(24)13-8-15(23)20-14-4-3-11(17)7-12(13)14/h3-4,7,13H,5-6,8H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: QBNMNNJAOBWKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6285035
• LogD (pH = 7.4): 0.6294243
• Log P: 0.6294362
• Molar Refractivity: 98.5927 cm^3
• Polarizability: 31.865593 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.22
• LOG S: -2.74
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4