5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbohydrazide

• ChemBase ID: 82747
• Molecular Formular: C9H8Cl2N4O2
• Molecular Mass: 275.09142
• Monoisotopic Mass: 274.00243088
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccc(o1)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C9H8Cl2N4O2/c10-7-8(11)15(4-13-7)3-5-1-2-6(17-5)9(16)14-12/h1-2,4H,3,12H2,(H,14,16)
• InChIKey: DEOBYHRKIJVMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbohydrazide
• IUPAC Traditional name: 5-[(4,5-dichloroimidazol-1-yl)methyl]furan-2-carbohydrazide
• Synonyms: 5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbohydrazide

Database IDs

• MDL Number: MFCD00099973
• PubChem SID: 162069866
• PubChem CID: 2779037

CALCULATED PROPERTIES

• Acid pKa: 13.701529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47863886
• LogD (pH = 7.4): 0.48058942
• Log P: 0.48061454
• Molar Refractivity: 65.025 cm^3
• Polarizability: 23.750793 Å^3
• Polar Surface Area: 86.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true