N-(3-methylbutyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280979
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1(C(=O)NCCC(C)C)cncc1
• Canonical SMILES: CC(CCNC(=O)n1cncc1)C
• InChI: InChI=1S/C9H15N3O/c1-8(2)3-4-11-9(13)12-6-5-10-7-12/h5-8H,3-4H2,1-2H3,(H,11,13)
• InChIKey: CFWDJKFFGKBZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(3-methylbutyl)imidazole-1-carboxamide
• Synonyms: N-(3-methylbutyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099721
• PubChem SID: 180666510
• PubChem CID: 23513586

CALCULATED PROPERTIES

• Acid pKa: 15.323271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6750557
• LogD (pH = 7.4): 0.6756263
• Log P: 0.67563355
• Molar Refractivity: 50.2787 cm^3
• Polarizability: 19.382475 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.443

Product Information

• Purity: 95%