1-[3-(1H-pyrrol-1-yl)propyl]-1H-imidazole

• ChemBase ID: 81116
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1cn(CCCn2cccc2)cc1
• Canonical SMILES: c1ccn(c1)CCCn1cncc1
• InChI: InChI=1S/C10H13N3/c1-2-6-12(5-1)7-3-8-13-9-4-11-10-13/h1-2,4-6,9-10H,3,7-8H2
• InChIKey: BSEHDEPUPQIVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00120399
• PubChem SID: 162068235
• PubChem CID: 2776949

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.71086556
• LogD (pH = 7.4): 1.1750379
• Log P: 1.2436926
• Molar Refractivity: 52.5194 cm^3
• Polarizability: 19.807346 Å^3
• Polar Surface Area: 22.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true