3-[1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 778488
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2(ON=C(C2)C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C15H23N5O3/c1-4-20-12(16-17-14(20)22)11-5-7-19(8-6-11)13(21)15(3)9-10(2)18-23-15/h11H,4-9H2,1-3H3,(H,17,22)
• InChIKey: PFCTVDRZKOXCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(3,5-dimethyl-4H-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5046048
• LogD (pH = 7.4): 0.51185
• Log P: 0.51225907
• Molar Refractivity: 83.347 cm^3
• Polarizability: 31.964685 Å^3
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -2.93
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 3