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

• ChemBase ID: 704500
• Molecular Formular: C14H14FN7O2
• Molecular Mass: 331.3050632
• Monoisotopic Mass: 331.11930094
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H14FN7O2/c1-8(13-19-21-22-20-13)16-14(23)12-6-10(17-18-12)7-24-11-4-2-3-9(15)5-11/h2-6,8H,7H2,1H3,(H,16,23)(H,17,18)(H,19,20,21,22)
• InChIKey: VANDAURDSNWXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.04604
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.25051463
• LogD (pH = 7.4): -0.62312657
• Log P: 0.98929507
• Molar Refractivity: 85.2123 cm^3
• Polarizability: 30.285795 Å^3
• Polar Surface Area: 121.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.54
• LOG S: -2.46
• Polar Surface Area: 121.47 Å^2
• Rotatable Bonds: 6