4-[3-(2-methoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase ID: 689112
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: c1(nc(nn1C)CCOC)C1CN(C(=O)C1)CC(C)C
• Canonical SMILES: COCCc1nn(c(n1)C1CC(=O)N(C1)CC(C)C)C
• InChI: InChI=1S/C14H24N4O2/c1-10(2)8-18-9-11(7-13(18)19)14-15-12(5-6-20-4)16-17(14)3/h10-11H,5-9H2,1-4H3
• InChIKey: STQDJZBHXNLEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[5-(2-methoxyethyl)-2-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• Synonyms: 1-isobutyl-4-[3-(2-methoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8471536
• LogD (pH = 7.4): 0.8472025
• Log P: 0.84720314
• Molar Refractivity: 88.6944 cm^3
• Polarizability: 29.394615 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.29
• LOG S: -2.8
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6