5-oxo-1-phenyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 332569
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H14N6O2S/c21-13-8-11(18-20(13)10-4-2-1-3-5-10)14(22)15-6-7-23-12-9-16-19-17-12/h1-5,8-9,18H,6-7H2,(H,15,22)(H,16,17,19)
• InChIKey: OSHSLUVFUWSIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0540986
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.21281102
• LogD (pH = 7.4): -1.1122351
• Log P: 0.30201674
• Molar Refractivity: 98.6889 cm^3
• Polarizability: 32.591507 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.44
• LOG S: -1.99
• Polar Surface Area: 108.46 Å^2
• Rotatable Bonds: 6