N-(prop-2-yn-1-yl)-1H-imidazole-1-carboxamide

• ChemBase ID: 271484
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: n1(C(=O)NCC#C)cncc1
• Canonical SMILES: C#CCNC(=O)n1cncc1
• InChI: InChI=1S/C7H7N3O/c1-2-3-9-7(11)10-5-4-8-6-10/h1,4-6H,3H2,(H,9,11)
• InChIKey: WIPSNBMDICSWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099689
• PubChem SID: 164327394
• PubChem CID: 39871180

CALCULATED PROPERTIES

• Acid pKa: 15.159511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70777917
• LogD (pH = 7.4): -0.7072088
• Log P: -0.70720154
• Molar Refractivity: 39.4367 cm^3
• Polarizability: 14.628518 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.443

Product Information

• Purity: 95%