2-(3-chlorophenyl)-1-[3-(pyrrolidin-1-yl)propyl]-1H-imidazole

• ChemBase ID: 391198
• Molecular Formular: C16H20ClN3
• Molecular Mass: 289.8031
• Monoisotopic Mass: 289.13457534
• SMILES: c1(n(ccn1)CCCN1CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nccn1CCCN1CCCC1
• InChI: InChI=1S/C16H20ClN3/c17-15-6-3-5-14(13-15)16-18-7-12-20(16)11-4-10-19-8-1-2-9-19/h3,5-7,12-13H,1-2,4,8-11H2
• InChIKey: BYFGXNXJKHPJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1-[3-(pyrrolidin-1-yl)propyl]-1H-imidazole
• IUPAC Traditional name: 2-(3-chlorophenyl)-1-[3-(pyrrolidin-1-yl)propyl]imidazole
• Synonyms: 2-(3-chlorophenyl)-1-(3-pyrrolidin-1-ylpropyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7077026
• LogD (pH = 7.4): 0.68217885
• Log P: 3.1916685
• Molar Refractivity: 94.2414 cm^3
• Polarizability: 32.885235 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.36
• LOG S: -3.17
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5