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

• ChemBase ID: 687215
• Molecular Formular: C15H28N6O3S
• Molecular Mass: 372.48622
• Monoisotopic Mass: 372.19435979
• SMILES: n1(c(nn(c1=O)C)C1CN(S(=O)(=O)N2CCN(CC2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H28N6O3S/c1-4-21-14(16-18(3)15(21)22)13-6-5-7-20(12-13)25(23,24)19-10-8-17(2)9-11-19/h13H,4-12H2,1-3H3
• InChIKey: UFJLFOINWMKFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7342383
• LogD (pH = 7.4): -0.62446636
• Log P: -0.5528146
• Molar Refractivity: 95.7703 cm^3
• Polarizability: 37.68856 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -2.95
• LOG S: -0.71
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 2