1-{3-[1-(5-chloro-2-methoxyphenyl)-3-ethyl-1H-1,2,4-triazol-5-yl]propyl}pyrrolidin-2-one

• ChemBase ID: 522388
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1(c(nc(n1)CC)CCCN1C(=O)CCC1)c1cc(ccc1OC)Cl
• Canonical SMILES: CCc1nn(c(n1)CCCN1CCCC1=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C18H23ClN4O2/c1-3-16-20-17(6-4-10-22-11-5-7-18(22)24)23(21-16)14-12-13(19)8-9-15(14)25-2/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: JQJUDLNCQDQBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(5-chloro-2-methoxyphenyl)-3-ethyl-1H-1,2,4-triazol-5-yl]propyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[2-(5-chloro-2-methoxyphenyl)-5-ethyl-1,2,4-triazol-3-yl]propyl}pyrrolidin-2-one
• Synonyms: 1-{3-[1-(5-chloro-2-methoxyphenyl)-3-ethyl-1H-1,2,4-triazol-5-yl]propyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.911352
• LogD (pH = 7.4): 2.9113796
• Log P: 2.9113798
• Molar Refractivity: 98.6037 cm^3
• Polarizability: 37.895542 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7