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

• ChemBase ID: 322211
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n1c(n(nc1C1CCOCC1)CCCC)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: CCCCn1nc(nc1c1ccc(cc1)Cn1cnnn1)C1CCOCC1
• InChI: InChI=1S/C19H25N7O/c1-2-3-10-26-19(21-18(22-26)16-8-11-27-12-9-16)17-6-4-15(5-7-17)13-25-14-20-23-24-25/h4-7,14,16H,2-3,8-13H2,1H3
• InChIKey: RVEZNAJFPOKIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8434625
• LogD (pH = 7.4): 2.8435147
• Log P: 2.8435154
• Molar Refractivity: 138.575 cm^3
• Polarizability: 39.320763 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.73
• LOG S: -4.21
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 7