1-{[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 588048
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(n(nc(n1)C1CCOCC1)c1cc2c(cc1)CCC2)Cn1nnnc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)Cn1cnnn1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H21N7O/c1-2-13-4-5-16(10-15(13)3-1)25-17(11-24-12-19-22-23-24)20-18(21-25)14-6-8-26-9-7-14/h4-5,10,12,14H,1-3,6-9,11H2
• InChIKey: BKYZJDLVPDWHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{[2-(2,3-dihydro-1H-inden-5-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazole
• Synonyms: 1-{[1-(2,3-dihydro-1H-inden-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2962866
• LogD (pH = 7.4): 2.2963204
• Log P: 2.296321
• Molar Refractivity: 111.2663 cm^3
• Polarizability: 36.6881 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.45
• LOG S: -3.85
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 4