2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase ID: 701675
• Molecular Formular: C20H22ClN5O2
• Molecular Mass: 399.87398
• Monoisotopic Mass: 399.14620265
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1)C
• InChI: InChI=1S/C20H22ClN5O2/c1-24(2)13-12-22-18(27)14-25-19(15-8-4-3-5-9-15)23-26(20(25)28)17-11-7-6-10-16(17)21/h3-11H,12-14H2,1-2H3,(H,22,27)
• InChIKey: CFNSCPRENDPEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
• Synonyms: 2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4857645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.028910108
• LogD (pH = 7.4): 1.7774075
• Log P: 2.9170325
• Molar Refractivity: 109.0345 cm^3
• Polarizability: 41.596634 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.89
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 7