2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase ID: 665490
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N6O2/c1-15-25-27(18-10-6-3-7-11-18)21(29)26(15)14-20(28)22-13-17-12-19(24-23-17)16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,22,28)(H,23,24)
• InChIKey: UHVQUNJJUUVKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.602562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4217732
• LogD (pH = 7.4): 2.421901
• Log P: 2.421903
• Molar Refractivity: 108.4818 cm^3
• Polarizability: 42.25208 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -4.04
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 6