N-(pentan-2-yl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280939
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1(C(=O)NC(CCC)C)cncc1
• Canonical SMILES: CCCC(NC(=O)n1cncc1)C
• InChI: InChI=1S/C9H15N3O/c1-3-4-8(2)11-9(13)12-6-5-10-7-12/h5-8H,3-4H2,1-2H3,(H,11,13)
• InChIKey: QNWVTTDUTMWZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pentan-2-yl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(pentan-2-yl)imidazole-1-carboxamide
• Synonyms: N-(1-methylbutyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099677
• PubChem SID: 180666470
• PubChem CID: 43145401

CALCULATED PROPERTIES

• Acid pKa: 15.429465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8046117
• LogD (pH = 7.4): 0.80518216
• Log P: 0.8051895
• Molar Refractivity: 50.1489 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): 0.353

Product Information

• Purity: 95%