1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 778359
• Molecular Formular: C15H18N8O2
• Molecular Mass: 342.35582
• Monoisotopic Mass: 342.15527186
• SMILES: c1(n(nc(n1)C(C)C)c1cc2c(OCCO2)cc1)Cn1c(nnn1)N
• Canonical SMILES: CC(c1nn(c(n1)Cn1nnnc1N)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C15H18N8O2/c1-9(2)14-17-13(8-22-15(16)18-20-21-22)23(19-14)10-3-4-11-12(7-10)25-6-5-24-11/h3-4,7,9H,5-6,8H2,1-2H3,(H2,16,18,21)
• InChIKey: HRBINSBHWWILIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 1-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazol-5-amine
• Synonyms: 1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.313847
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.5995208
• LogD (pH = 7.4): 1.5995555
• Log P: 1.599556
• Molar Refractivity: 103.9669 cm^3
• Polarizability: 33.898422 Å^3
• Polar Surface Area: 118.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.86
• LOG S: -3.28
• Polar Surface Area: 118.79 Å^2
• Rotatable Bonds: 4