4-ethoxy-3-{5-methyl-4-oxo-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-2-yl}benzoic acid

• ChemBase ID: 175695
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1cc(cc(c1OCC)c1nc(=O)c2n([nH]1)c(nc2C)CCC)C(=O)O
• Canonical SMILES: CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)C(=O)O)C
• InChI: InChI=1S/C18H20N4O4/c1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(18(24)25)7-8-13(12)26-5-2/h7-9H,4-6H2,1-3H3,(H,24,25)(H,20,21,23)
• InChIKey: KZNXGHYOSBOMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-{5-methyl-4-oxo-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-2-yl}benzoic acid
• IUPAC Traditional name: 4-ethoxy-3-{5-methyl-4-oxo-7-propyl-1H-imidazo[4,3-f][1,2,4]triazin-2-yl}benzoic acid
• Synonyms: 3-(1,4-Dihydro-5-methyl-4-oxo-7-propylimidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxybenzoic Acid; Norneo Vardenafil

Database IDs

• CAS Number: 358390-39-3
• PubChem SID: 164231605
• PubChem CID: 22498821

CALCULATED PROPERTIES

• Acid pKa: 4.2559915
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5590052
• LogD (pH = 7.4): -1.2111086
• Log P: 1.8287328
• Molar Refractivity: 107.2159 cm^3
• Polarizability: 35.559193 Å^3
• Polar Surface Area: 105.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N824500

Norneo Vardenafil is a related compound of Vardenafil (V098001) as phosphodiesterase inhibitor.