3-chloro-6-{2-[(2-phenyl-1H-imidazol-4-yl)methylidene]hydrazin-1-yl}pyridazine

• ChemBase ID: 79423
• Molecular Formular: C14H11ClN6
• Molecular Mass: 298.73034
• Monoisotopic Mass: 298.07337206
• SMILES: n1c(c2ccccc2)[nH]cc1/C=N/Nc1ccc(nn1)Cl
• Canonical SMILES: Clc1ccc(nn1)N/N=C/c1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C14H11ClN6/c15-12-6-7-13(21-19-12)20-17-9-11-8-16-14(18-11)10-4-2-1-3-5-10/h1-9H,(H,16,18)(H,20,21)
• InChIKey: YFPKKGPRVJWMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-{2-[(2-phenyl-1H-imidazol-4-yl)methylidene]hydrazin-1-yl}pyridazine
• IUPAC Traditional name: 3-chloro-6-{2-[(2-phenyl-1H-imidazol-4-yl)methylidene]hydrazin-1-yl}pyridazine
• Synonyms: 2-Phenyl-1H-imidazole-4-carboxaldehyde 4-(6-chloropyridazin-3-yl)hydrazone

Database IDs

• MDL Number: MFCD00102603
• PubChem SID: 162044186
• PubChem CID: 44118879

CALCULATED PROPERTIES

• Acid pKa: 10.729394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4984064
• LogD (pH = 7.4): 3.5986865
• Log P: 3.602693
• Molar Refractivity: 95.9369 cm^3
• Polarizability: 30.85719 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true