3-(2-fluorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 833279
• Molecular Formular: C15H15FN6O
• Molecular Mass: 314.3176032
• Monoisotopic Mass: 314.12913735
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H15FN6O/c1-8(14-18-9(2)19-22-14)17-15(23)13-7-12(20-21-13)10-5-3-4-6-11(10)16/h3-8H,1-2H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: LNTBWOSTLFXVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.745004
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9528215
• LogD (pH = 7.4): 1.9345
• Log P: 1.953357
• Molar Refractivity: 84.498 cm^3
• Polarizability: 31.583849 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.64
• LOG S: -2.04
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4