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

• ChemBase ID: 456581
• Molecular Formular: C18H14FN7O
• Molecular Mass: 363.3484632
• Monoisotopic Mass: 363.12438632
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C18H14FN7O/c19-13-3-1-2-12(8-13)16-14(9-22-25-16)18(27)21-10-15-23-17(26-24-15)11-4-6-20-7-5-11/h1-9H,10H2,(H,21,27)(H,22,25)(H,23,24,26)
• InChIKey: OREKDPGJJKTHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.757965
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1592903
• LogD (pH = 7.4): 2.009429
• Log P: 2.162806
• Molar Refractivity: 108.7564 cm^3
• Polarizability: 37.328007 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.38
• LOG S: -3.03
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5