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

• ChemBase ID: 826652
• Molecular Formular: C13H12FN7O
• Molecular Mass: 301.2790832
• Monoisotopic Mass: 301.10873626
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H12FN7O/c14-8-3-1-2-7(4-8)11-9(5-17-20-11)12(22)16-6-10-18-13(15)21-19-10/h1-5H,6H2,(H,16,22)(H,17,20)(H3,15,18,19,21)
• InChIKey: DESCYNAXFNPTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.345609
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.2361035
• LogD (pH = 7.4): 1.2066044
• Log P: 1.2523357
• Molar Refractivity: 79.8596 cm^3
• Polarizability: 29.14471 Å^3
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.06
• LOG S: -2.66
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 4