4-(1-benzyl-1H-imidazol-2-yl)-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 263179
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: c1(c2n(ccn2)Cc2ccccc2)c(=O)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C15H14N4O/c1-11-9-13(15(20)18-17-11)14-16-7-8-19(14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,20)
• InChIKey: YNRWIMUPBQPJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-imidazol-2-yl)-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-(1-benzylimidazol-2-yl)-6-methyl-2H-pyridazin-3-one
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-6-methyl-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD13195998
• PubChem SID: 164319089
• PubChem CID: 45792264

CALCULATED PROPERTIES

• Acid pKa: 10.5015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5755979
• LogD (pH = 7.4): 1.5780742
• Log P: 1.5784142
• Molar Refractivity: 76.8308 cm^3
• Polarizability: 28.741203 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%