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

• ChemBase ID: 501048
• Molecular Formular: C15H15FN6O
• Molecular Mass: 314.3176032
• Monoisotopic Mass: 314.12913735
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCCn1cnnc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C15H15FN6O/c16-12-4-1-3-11(7-12)14-13(8-18-21-14)15(23)17-5-2-6-22-9-19-20-10-22/h1,3-4,7-10H,2,5-6H2,(H,17,23)(H,18,21)
• InChIKey: JSHGADXMQGKFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.69578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5336309
• LogD (pH = 7.4): 0.531779
• Log P: 0.5339588
• Molar Refractivity: 85.7232 cm^3
• Polarizability: 31.664616 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -1.88
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6