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

• ChemBase ID: 462961
• Molecular Formular: C13H12FN7O
• Molecular Mass: 301.2790832
• Monoisotopic Mass: 301.10873626
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H12FN7O/c14-8-3-1-7(2-4-8)9-5-10(19-18-9)12(22)16-6-11-17-13(15)21-20-11/h1-5H,6H2,(H,16,22)(H,18,19)(H3,15,17,20,21)
• InChIKey: VZYQSSZHJYITIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.331179
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.1117296
• LogD (pH = 7.4): 1.0806751
• Log P: 1.1279632
• Molar Refractivity: 79.7371 cm^3
• Polarizability: 29.14192 Å^3
• Polar Surface Area: 125.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 4
• Log P: -0.8
• LOG S: -2.02
• Polar Surface Area: 125.37 Å^2