3-(5-{3-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]propyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase ID: 724270
• Molecular Formular: C17H15FN8
• Molecular Mass: 350.3530032
• Monoisotopic Mass: 350.14037074
• SMILES: n1c(nnn1CCCc1nc(n[nH]1)c1cnccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H15FN8/c18-14-7-5-12(6-8-14)17-23-25-26(24-17)10-2-4-15-20-16(22-21-15)13-3-1-9-19-11-13/h1,3,5-9,11H,2,4,10H2,(H,20,21,22)
• InChIKey: KKENFOMDFNMWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{3-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]propyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC Traditional name: 3-(5-{3-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]propyl}-1H-1,2,4-triazol-3-yl)pyridine
• Synonyms: 3-(5-{3-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]propyl}-1H-1,2,4-triazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.72347
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.476408
• LogD (pH = 7.4): 3.4812815
• Log P: 3.483369
• Molar Refractivity: 128.3623 cm^3
• Polarizability: 35.599194 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -3.79
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 6