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

• ChemBase ID: 779297
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2ccc(S(=O)(=O)C)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O4S/c1-3-22-17(19-20-18(22)24)14-8-10-21(11-9-14)16(23)12-13-4-6-15(7-5-13)27(2,25)26/h4-7,14H,3,8-12H2,1-2H3,(H,20,24)
• InChIKey: IXTZSZSGIJBXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40879017
• LogD (pH = 7.4): 0.40848225
• Log P: 0.40879413
• Molar Refractivity: 101.5339 cm^3
• Polarizability: 39.456272 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -3.28
• Polar Surface Area: 105.13 Å^2
• Rotatable Bonds: 5