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

• ChemBase ID: 716425
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: n1(c(=O)n(c(n1)CC1CCNCC1)CC)CS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-21-17(12-15-8-10-19-11-9-15)20-22(18(21)23)13-26(24,25)16-6-4-14(2)5-7-16/h4-7,15,19H,3,8-13H2,1-2H3
• InChIKey: VPFYRYXETNJQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.660448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4247489
• LogD (pH = 7.4): -0.8323522
• Log P: 1.8008121
• Molar Refractivity: 100.5954 cm^3
• Polarizability: 39.651623 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.49
• Polar Surface Area: 85.99 Å^2
• Rotatable Bonds: 6