N-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280976
• Molecular Formular: C10H13N5O
• Molecular Mass: 219.24312
• Monoisotopic Mass: 219.11201006
• SMILES: n1(C(=O)NCCCn2cncc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCCCn1cncc1
• InChI: InChI=1S/C10H13N5O/c16-10(15-7-4-12-9-15)13-2-1-5-14-6-3-11-8-14/h3-4,6-9H,1-2,5H2,(H,13,16)
• InChIKey: VZMZYBSVTNGYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]imidazole-1-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099718
• PubChem SID: 180666507
• PubChem CID: 39871247

CALCULATED PROPERTIES

• Acid pKa: 15.322588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5018119
• LogD (pH = 7.4): -1.0370705
• Log P: -0.9683979
• Molar Refractivity: 58.6624 cm^3
• Polarizability: 22.135363 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.183

Product Information

• Purity: 95%