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

• ChemBase ID: 768921
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: n1(c(=O)n(nc1CC1CCN(S(=O)(=O)c2cc(ccc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)S(=O)(=O)c2cccc(c2)C)nn(c1=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-4-22-17(19-20(3)18(22)23)13-15-8-10-21(11-9-15)26(24,25)16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3
• InChIKey: SUPRFYNBVBNQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2694097
• LogD (pH = 7.4): 2.2694097
• Log P: 2.2694097
• Molar Refractivity: 101.0714 cm^3
• Polarizability: 39.271423 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -4.15
• Polar Surface Area: 77.2 Å^2
• Rotatable Bonds: 4