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

• ChemBase ID: 783136
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: n1c(n[nH]c1CCN1C(=O)CCCCC1)C1CC1
• Canonical SMILES: O=C1CCCCCN1CCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H20N4O/c18-12-4-2-1-3-8-17(12)9-7-11-14-13(16-15-11)10-5-6-10/h10H,1-9H2,(H,14,15,16)
• InChIKey: LWYZEEQZAMTKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one
• IUPAC Traditional name: 1-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]azepan-2-one
• Synonyms: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.656949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4881412
• LogD (pH = 7.4): 1.4658003
• Log P: 1.4885191
• Molar Refractivity: 69.8807 cm^3
• Polarizability: 26.19997 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.32
• LOG S: -2.6
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4