4-ethyl-3-{1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 531884
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C19H24N6O3/c1-2-24-16(21-22-19(24)28)13-6-9-23(10-7-13)17(26)14-4-3-5-15(12-14)25-11-8-20-18(25)27/h3-5,12-13H,2,6-11H2,1H3,(H,20,27)(H,22,28)
• InChIKey: MEDVYCABAFQFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40869817
• LogD (pH = 7.4): 0.40839034
• Log P: 0.40870222
• Molar Refractivity: 103.0622 cm^3
• Polarizability: 38.5536 Å^3
• Polar Surface Area: 97.35 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: 0.24
• LOG S: -3.52
• Polar Surface Area: 103.33 Å^2
• Rotatable Bonds: 4