3-(2-methoxyphenoxymethyl)-1-propyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}-1H-1,2,4-triazole

• ChemBase ID: 550696
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: c1(c2cn3c(nnn3)cc2)nc(nn1CCC)COc1c(OC)cccc1
• Canonical SMILES: CCCn1nc(nc1c1ccc2n(c1)nnn2)COc1ccccc1OC
• InChI: InChI=1S/C18H19N7O2/c1-3-10-24-18(13-8-9-17-20-22-23-25(17)11-13)19-16(21-24)12-27-15-7-5-4-6-14(15)26-2/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: HGCWUEDCLPVWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxymethyl)-1-propyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methoxyphenoxymethyl)-1-propyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}-1,2,4-triazole
• Synonyms: 6-{3-[(2-methoxyphenoxy)methyl]-1-propyl-1H-1,2,4-triazol-5-yl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.3237336
• LogD (pH = 7.4): 3.3237393
• Log P: 3.3237395
• Molar Refractivity: 133.6522 cm^3
• Polarizability: 37.824265 Å^3
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.43
• LOG S: -3.94
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 7