3-(4-methoxyphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 359095
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H16N6O3/c1-24-10-4-2-9(3-5-10)11-8-12(19-18-11)14(22)16-7-6-13-17-15(23)21-20-13/h2-5,8H,6-7H2,1H3,(H,16,22)(H,18,19)(H2,17,20,21,23)
• InChIKey: PFWNLLUVUWKZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-methoxyphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.503886
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.52521235
• LogD (pH = 7.4): 0.49485135
• Log P: 0.52563506
• Molar Refractivity: 86.1313 cm^3
• Polarizability: 33.187088 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.3
• LOG S: -1.79
• Polar Surface Area: 128.55 Å^2
• Rotatable Bonds: 6