1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 531720
• Molecular Formular: C19H20N4O4S
• Molecular Mass: 400.4515
• Monoisotopic Mass: 400.12052614
• SMILES: c1(c(=O)c(cn(c1)CCSc1n(c(nn1)C)CC)Oc1ccccc1)C(=O)O
• Canonical SMILES: CCn1c(SCCn2cc(Oc3ccccc3)c(=O)c(c2)C(=O)O)nnc1C
• InChI: InChI=1S/C19H20N4O4S/c1-3-23-13(2)20-21-19(23)28-10-9-22-11-15(18(25)26)17(24)16(12-22)27-14-7-5-4-6-8-14/h4-8,11-12H,3,9-10H2,1-2H3,(H,25,26)
• InChIKey: JEHSPJIKIRRARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-oxo-5-phenoxypyridine-3-carboxylic acid
• Synonyms: 1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.493405
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.20627399
• LogD (pH = 7.4): -1.1188836
• Log P: 1.9991051
• Molar Refractivity: 108.9941 cm^3
• Polarizability: 40.26569 Å^3
• Polar Surface Area: 97.55 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: 2.16
• LOG S: -3.57
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 8