N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase ID: 513162
• Molecular Formular: C20H26N6O2S
• Molecular Mass: 414.52444
• Monoisotopic Mass: 414.1837951
• SMILES: n1(c(nnc1)SCCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C20H26N6O2S/c1-25-15-23-24-20(25)29-13-10-21-18(27)14-17-19(28)22-9-12-26(17)11-5-8-16-6-3-2-4-7-16/h2-8,15,17H,9-14H2,1H3,(H,21,27)(H,22,28)/b8-5+
• InChIKey: NLNRUXUGJSPETC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• Synonyms: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.876901
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10324357
• LogD (pH = 7.4): 0.5696312
• Log P: 0.5906928
• Molar Refractivity: 117.5941 cm^3
• Polarizability: 44.0065 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.14
• LOG S: -3.04
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 9