1-(azepan-1-yl)-3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propan-1-one

• ChemBase ID: 833140
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: n1c(n[nH]c1CCC(=O)N1CCCCCC1)C1CCOCC1
• Canonical SMILES: O=C(N1CCCCCC1)CCc1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c21-15(20-9-3-1-2-4-10-20)6-5-14-17-16(19-18-14)13-7-11-22-12-8-13/h13H,1-12H2,(H,17,18,19)
• InChIKey: XZNDHTSWHZEYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]propan-1-one
• Synonyms: 1-{3-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]propanoyl}azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.591734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3514464
• LogD (pH = 7.4): 1.3255897
• Log P: 1.3518735
• Molar Refractivity: 85.9872 cm^3
• Polarizability: 32.42334 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.35
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4