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

• ChemBase ID: 547351
• Molecular Formular: C15H15FN6O3
• Molecular Mass: 346.3164032
• Monoisotopic Mass: 346.11896659
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1n[nH]c(c1)COc1c(F)cccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H15FN6O3/c1-8(13-18-15(24)22-21-13)17-14(23)11-6-9(19-20-11)7-25-12-5-3-2-4-10(12)16/h2-6,8H,7H2,1H3,(H,17,23)(H,19,20)(H2,18,21,22,24)
• InChIKey: JEFHZKUYTVIHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.306652
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.076703
• LogD (pH = 7.4): 1.0293864
• Log P: 1.0773363
• Molar Refractivity: 85.6186 cm^3
• Polarizability: 31.667692 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: -1.27
• LOG S: -1.95
• Polar Surface Area: 128.55 Å^2
• Rotatable Bonds: 6