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

• ChemBase ID: 468817
• Molecular Formular: C14H18N8O
• Molecular Mass: 314.34572
• Monoisotopic Mass: 314.16035724
• SMILES: c1(n(nc(n1)C(C)C)c1c(OC)cccc1)Cn1c(nnn1)N
• Canonical SMILES: COc1ccccc1n1nc(nc1Cn1nnnc1N)C(C)C
• InChI: InChI=1S/C14H18N8O/c1-9(2)13-16-12(8-21-14(15)17-19-20-21)22(18-13)10-6-4-5-7-11(10)23-3/h4-7,9H,8H2,1-3H3,(H2,15,17,20)
• InChIKey: WNHCOVJMLZMCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.313847
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9691322
• LogD (pH = 7.4): 1.9691653
• Log P: 1.9691658
• Molar Refractivity: 99.4727 cm^3
• Polarizability: 32.075195 Å^3
• Polar Surface Area: 109.56 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: 1.95
• LOG S: -3.16
• Polar Surface Area: 109.56 Å^2
• Rotatable Bonds: 5