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

• ChemBase ID: 743922
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1c(C2CN(C(=O)C2)Cc2c(OC)cccc2)[nH]nc1C1CC1
• Canonical SMILES: COc1ccccc1CN1CC(CC1=O)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C17H20N4O2/c1-23-14-5-3-2-4-12(14)9-21-10-13(8-15(21)22)17-18-16(19-20-17)11-6-7-11/h2-5,11,13H,6-10H2,1H3,(H,18,19,20)
• InChIKey: CKIXYFRZNWCVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
• Synonyms: 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxybenzyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.460788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8709352
• LogD (pH = 7.4): 1.8363205
• Log P: 1.8714659
• Molar Refractivity: 87.0564 cm^3
• Polarizability: 32.781185 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.08
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5