N-{1-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

• ChemBase ID: 788034
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: n1c([nH]nc1C1CCOCC1)C(NC(=O)C)CC
• Canonical SMILES: CCC(c1[nH]nc(n1)C1CCOCC1)NC(=O)C
• InChI: InChI=1S/C12H20N4O2/c1-3-10(13-8(2)17)12-14-11(15-16-12)9-4-6-18-7-5-9/h9-10H,3-7H2,1-2H3,(H,13,17)(H,14,15,16)
• InChIKey: ULMGYNJMSSGWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propyl}acetamide
• IUPAC Traditional name: N-{1-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]propyl}acetamide
• Synonyms: N-{1-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6507473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6443771
• LogD (pH = 7.4): 0.46067744
• Log P: 0.64738286
• Molar Refractivity: 68.5567 cm^3
• Polarizability: 25.806526 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.56
• LOG S: -1.87
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4