2-chloro-N'-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbonyl}benzohydrazide

• ChemBase ID: 82758
• Molecular Formular: C16H11Cl3N4O3
• Molecular Mass: 413.64254
• Monoisotopic Mass: 411.98967327
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccc(o1)C(=O)NNC(=O)c1c(cccc1)Cl
• Canonical SMILES: O=C(c1ccc(o1)Cn1cnc(c1Cl)Cl)NNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H11Cl3N4O3/c17-11-4-2-1-3-10(11)15(24)21-22-16(25)12-6-5-9(26-12)7-23-8-20-13(18)14(23)19/h1-6,8H,7H2,(H,21,24)(H,22,25)
• InChIKey: CRAKJPXUPRXWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbonyl}benzohydrazide
• IUPAC Traditional name: 2-chloro-N'-{5-[(4,5-dichloroimidazol-1-yl)methyl]furan-2-carbonyl}benzohydrazide
• Synonyms: N'2-(2-Chlorobenzoyl)-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbohydrazide

Database IDs

• MDL Number: MFCD00097506
• PubChem SID: 162069877
• PubChem CID: 2779051

CALCULATED PROPERTIES

• Acid pKa: 11.730189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6444056
• LogD (pH = 7.4): 2.6458237
• Log P: 2.64586
• Molar Refractivity: 98.8821 cm^3
• Polarizability: 36.659634 Å^3
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true