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

• ChemBase ID: 694467
• Molecular Formular: C14H16F2N8
• Molecular Mass: 334.3272464
• Monoisotopic Mass: 334.14659899
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1F)F)Cn1c(nnn1)N
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1nnnc1N)c1cc(F)ccc1F)C
• InChI: InChI=1S/C14H16F2N8/c1-8(2)5-12-18-13(7-23-14(17)19-21-22-23)24(20-12)11-6-9(15)3-4-10(11)16/h3-4,6,8H,5,7H2,1-2H3,(H2,17,19,22)
• InChIKey: UCDXOBAHJDCBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,5-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 1-{[2-(2,5-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazol-5-amine
• Synonyms: 1-{[1-(2,5-difluorophenyl)-3-isobutyl-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): 2.6506617
• LogD (pH = 7.4): 2.6506994
• Log P: 2.6506999
• Molar Refractivity: 98.0174 cm^3
• Polarizability: 30.860397 Å^3
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -3.96
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 5