N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 501429
• Molecular Formular: C15H15FN6O
• Molecular Mass: 314.3176032
• Monoisotopic Mass: 314.12913735
• SMILES: n1(C(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)F)C)ncnc1
• Canonical SMILES: CC(n1ncnc1)C(=O)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C15H15FN6O/c1-10(22-9-17-8-20-22)15(23)18-6-12-7-19-21-14(12)11-2-4-13(16)5-3-11/h2-5,7-10H,6H2,1H3,(H,18,23)(H,19,21)
• InChIKey: OEAGOYGYQBXMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.191335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3821884
• LogD (pH = 7.4): 1.3824974
• Log P: 1.382502
• Molar Refractivity: 94.7135 cm^3
• Polarizability: 31.851574 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -3.08
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5