3-{[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one

• ChemBase ID: 780424
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: n1c(n(nc1c1ccc(cc1)Cl)CCO)CC1C(=O)NCCN1CC
• Canonical SMILES: OCCn1nc(nc1CC1N(CC)CCNC1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-2-22-8-7-19-17(25)14(22)11-15-20-16(21-23(15)9-10-24)12-3-5-13(18)6-4-12/h3-6,14,24H,2,7-11H2,1H3,(H,19,25)
• InChIKey: HVPUUYQHTUWHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one
• IUPAC Traditional name: 3-{[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl}-4-ethylpiperazin-2-one
• Synonyms: 3-{[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6379805
• LogD (pH = 7.4): 1.4748652
• Log P: 1.5087097
• Molar Refractivity: 118.5412 cm^3
• Polarizability: 37.54053 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -2.59
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6