1-[3-(2,5-dimethyl-1H-pyrrol-1-yl)propyl]-1H-imidazole

• ChemBase ID: 86241
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: n1(c(ccc1C)C)CCCn1cncc1
• Canonical SMILES: Cc1ccc(n1CCCn1ccnc1)C
• InChI: InChI=1S/C12H17N3/c1-11-4-5-12(2)15(11)8-3-7-14-9-6-13-10-14/h4-6,9-10H,3,7-8H2,1-2H3
• InChIKey: RVTJEACYMMLUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethyl-1H-pyrrol-1-yl)propyl]-1H-imidazole
• IUPAC Traditional name: 1-[3-(2,5-dimethylpyrrol-1-yl)propyl]imidazole
• Synonyms: 1-[3-(2,5-dimethyl-1H-pyrrol-1-yl)propyl]-1H-imidazole

Database IDs

• MDL Number: MFCD00816757
• PubChem SID: 162073357
• PubChem CID: 737222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1099882
• LogD (pH = 7.4): 1.5741606
• Log P: 1.6428154
• Molar Refractivity: 62.8188 cm^3
• Polarizability: 23.33615 Å^3
• Polar Surface Area: 22.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true