3-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(2-methoxy-5-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 520344
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)Cc1ccccc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(=O)[nH]nc1C1CC(=O)N(C1)Cc1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-14-8-9-18(28-2)17(10-14)25-20(22-23-21(25)27)16-11-19(26)24(13-16)12-15-6-4-3-5-7-15/h3-10,16H,11-13H2,1-2H3,(H,23,27)
• InChIKey: RBQICEAQSVZEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(2-methoxy-5-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(2-methoxy-5-methylphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(2-methoxy-5-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.202019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.647984
• LogD (pH = 7.4): 2.6417809
• Log P: 2.648064
• Molar Refractivity: 104.5537 cm^3
• Polarizability: 39.910942 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.81
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 5