N-(cyclopentylmethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 264132
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: n1(C(=O)NCC2CCCC2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCC1CCCC1
• InChI: InChI=1S/C10H15N3O/c14-10(13-6-5-11-8-13)12-7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,12,14)
• InChIKey: WTIRGWQLIMJUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopentylmethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(cyclopentylmethyl)imidazole-1-carboxamide
• Synonyms: N-(cyclopentylmethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD12166736
• PubChem SID: 164320042
• PubChem CID: 43371271

CALCULATED PROPERTIES

• Acid pKa: 15.319532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73385215
• LogD (pH = 7.4): 0.73442274
• Log P: 0.73443
• Molar Refractivity: 53.0005 cm^3
• Polarizability: 20.497753 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.548

Product Information

• Purity: 95%