1-{[1-(4-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 377340
• Molecular Formular: C18H17FN8
• Molecular Mass: 364.3795832
• Monoisotopic Mass: 364.1560208
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)F)Cn1c(nnn1)N
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1Cn1nnnc1N)CCc1ccccc1
• InChI: InChI=1S/C18H17FN8/c19-14-7-9-15(10-8-14)27-17(12-26-18(20)22-24-25-26)21-16(23-27)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2,(H2,20,22,25)
• InChIKey: BQXNRPCSZWYDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.313847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3529055
• LogD (pH = 7.4): 3.352945
• Log P: 3.3529458
• Molar Refractivity: 113.3474 cm^3
• Polarizability: 36.878498 Å^3
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -4.16
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 6