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

• ChemBase ID: 650446
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2c3nccnc3ccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C19H22N6O2/c1-2-25-16(22-23-19(25)27)12-13-6-10-24(11-7-13)18(26)14-4-3-5-15-17(14)21-9-8-20-15/h3-5,8-9,13H,2,6-7,10-12H2,1H3,(H,23,27)
• InChIKey: SLWPEQLTMASVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-{[1-(quinoxaline-5-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-{[1-(quinoxaline-5-carbonyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{[1-(quinoxalin-5-ylcarbonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1027467
• LogD (pH = 7.4): 1.102448
• Log P: 1.1027542
• Molar Refractivity: 99.4464 cm^3
• Polarizability: 38.93028 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.82
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4