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

• ChemBase ID: 657805
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: n1c(C2CN(C(=O)C2)C)[nH]nc1C1CCOCC1
• Canonical SMILES: CN1CC(CC1=O)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C12H18N4O2/c1-16-7-9(6-10(16)17)12-13-11(14-15-12)8-2-4-18-5-3-8/h8-9H,2-7H2,1H3,(H,13,14,15)
• InChIKey: ZKINGZCSCGOEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-methyl-4-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]pyrrolidin-2-one
• Synonyms: 1-methyl-4-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.35457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06989311
• LogD (pH = 7.4): -0.113607764
• Log P: -0.069235966
• Molar Refractivity: 67.3321 cm^3
• Polarizability: 25.093779 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.09
• LOG S: -1.41
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2