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

• ChemBase ID: 421430
• Molecular Formular: C15H15FN6O
• Molecular Mass: 314.3176032
• Monoisotopic Mass: 314.12913735
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1c[nH]nc1c1cccc(c1)F)Cn1cncn1
• InChI: InChI=1S/C15H15FN6O/c1-10(7-22-9-17-8-19-22)20-15(23)13-6-18-21-14(13)11-3-2-4-12(16)5-11/h2-6,8-10H,7H2,1H3,(H,18,21)(H,20,23)
• InChIKey: QIOBHSITMNBHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.668245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4868698
• LogD (pH = 7.4): 1.4848387
• Log P: 1.4871601
• Molar Refractivity: 95.2864 cm^3
• Polarizability: 31.655977 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: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.0
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5