N-[(4-cyclopropaneamidophenyl)methyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 256140
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: n1(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cncc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1)CNC(=O)n1cncc1
• InChI: InChI=1S/C15H16N4O2/c20-14(12-3-4-12)18-13-5-1-11(2-6-13)9-17-15(21)19-8-7-16-10-19/h1-2,5-8,10,12H,3-4,9H2,(H,17,21)(H,18,20)
• InChIKey: UBKDAXPSCPELDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclopropaneamidophenyl)methyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[(4-cyclopropaneamidophenyl)methyl]imidazole-1-carboxamide
• Synonyms: N-{4-[(cyclopropylcarbonyl)amino]benzyl}-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD10686774
• PubChem SID: 164312050
• PubChem CID: 25313246

CALCULATED PROPERTIES

• Acid pKa: 13.997707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80611736
• LogD (pH = 7.4): 0.8066878
• Log P: 0.80669516
• Molar Refractivity: 78.7313 cm^3
• Polarizability: 29.451958 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.402

Product Information

• Purity: 95%