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

• ChemBase ID: 837344
• Molecular Formular: C16H15N9
• Molecular Mass: 333.3506
• Monoisotopic Mass: 333.14504153
• SMILES: c1(n(nc(n1)c1ccccc1)c1nccc(c1)C)Cn1c(nnn1)N
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1Cn1nnnc1N)c1ccccc1
• InChI: InChI=1S/C16H15N9/c1-11-7-8-18-13(9-11)25-14(10-24-16(17)20-22-23-24)19-15(21-25)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,20,23)
• InChIKey: USKSQLRPKHHZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.313826
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.715189
• LogD (pH = 7.4): 2.7153707
• Log P: 2.715373
• Molar Refractivity: 117.7926 cm^3
• Polarizability: 34.555923 Å^3
• Polar Surface Area: 113.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -3.25
• Polar Surface Area: 113.22 Å^2
• Rotatable Bonds: 4