2-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)propyl]-5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 508472
• Molecular Formular: C19H18FN7
• Molecular Mass: 363.3915232
• Monoisotopic Mass: 363.16077183
• SMILES: n1c(nnn1CCCc1nc(n[nH]1)Cc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H18FN7/c20-16-10-8-15(9-11-16)19-24-26-27(25-19)12-4-7-17-21-18(23-22-17)13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,21,22,23)
• InChIKey: XGVHCGFNIMEOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)propyl]-5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 2-[3-(5-benzyl-2H-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)-1,2,3,4-tetrazole
• Synonyms: 2-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)propyl]-5-(4-fluorophenyl)-2H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.033474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6793
• LogD (pH = 7.4): 4.678926
• Log P: 4.679914
• Molar Refractivity: 124.4544 cm^3
• Polarizability: 37.563732 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -4.83
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7