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

• ChemBase ID: 831812
• Molecular Formular: C13H17N9
• Molecular Mass: 299.33438
• Monoisotopic Mass: 299.16069159
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)Cn1c(nnn1)N
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1nnnc1N)c1ccccn1)C
• InChI: InChI=1S/C13H17N9/c1-9(2)7-10-16-12(8-21-13(14)17-19-20-21)22(18-10)11-5-3-4-6-15-11/h3-6,9H,7-8H2,1-2H3,(H2,14,17,20)
• InChIKey: QDOXRFQYMKNPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.31383
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7493085
• LogD (pH = 7.4): 1.7493656
• Log P: 1.7493664
• Molar Refractivity: 95.7412 cm^3
• Polarizability: 29.85439 Å^3
• Polar Surface Area: 113.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.02
• LOG S: -2.26
• Polar Surface Area: 113.22 Å^2
• Rotatable Bonds: 5