3-(3-fluorophenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 580690
• Molecular Formular: C13H12FN7O
• Molecular Mass: 301.2790832
• Monoisotopic Mass: 301.10873626
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C13H12FN7O/c1-7(12-18-20-21-19-12)16-13(22)10-6-15-17-11(10)8-3-2-4-9(14)5-8/h2-7H,1H3,(H,15,17)(H,16,22)(H,18,19,20,21)
• InChIKey: IYAGYMYRDGQUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.1497175
• Molar Refractivity: 79.3952 cm^3
• Polarizability: 28.998838 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0461717
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.09001032
• LogD (pH = 7.4): -0.45684686

供应商提供(Chembridge)

• Log P: 0.37
• LOG S: -1.71
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3