N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 357515
• Molecular Formular: C19H26N6O2S
• Molecular Mass: 402.51374
• Monoisotopic Mass: 402.1837951
• SMILES: n1c([nH]nc1C)SCCNC(=O)CC1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C19H26N6O2S/c1-14-22-19(24-23-14)28-12-9-20-17(26)13-16-18(27)21-8-11-25(16)10-7-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,20,26)(H,21,27)(H,22,23,24)
• InChIKey: CNMCZLMBQPYZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.371668
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.028737986
• LogD (pH = 7.4): 1.2054154
• Log P: 1.1789074
• Molar Refractivity: 111.4487 cm^3
• Polarizability: 42.256092 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.41
• LOG S: -2.61
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 9