1-{3-[2-(5-chlorothiophen-2-yl)-1H-imidazol-1-yl]propyl}pyrrolidin-2-one

• ChemBase ID: 639728
• Molecular Formular: C14H16ClN3OS
• Molecular Mass: 309.81434
• Monoisotopic Mass: 309.07026083
• SMILES: c1(c2sc(cc2)Cl)n(ccn1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCn1ccnc1c1ccc(s1)Cl
• InChI: InChI=1S/C14H16ClN3OS/c15-12-5-4-11(20-12)14-16-6-10-18(14)9-2-8-17-7-1-3-13(17)19/h4-6,10H,1-3,7-9H2
• InChIKey: PGGJEUJJYSWNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(5-chlorothiophen-2-yl)-1H-imidazol-1-yl]propyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[2-(5-chlorothiophen-2-yl)imidazol-1-yl]propyl}pyrrolidin-2-one
• Synonyms: 1-{3-[2-(5-chloro-2-thienyl)-1H-imidazol-1-yl]propyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.923614
• LogD (pH = 7.4): 2.1781151
• Log P: 2.1829123
• Molar Refractivity: 89.9167 cm^3
• Polarizability: 31.399368 Å^3
• Polar Surface Area: 38.13 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: 1.86
• LOG S: -3.05
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5