N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 779032
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H20N6O2S/c1-10-18-13(20-19-10)8-17-14(22)7-12-15(23)16-4-5-21(12)9-11-3-2-6-24-11/h2-3,6,12H,4-5,7-9H2,1H3,(H,16,23)(H,17,22)(H,18,19,20)
• InChIKey: OGYOGJIDZXEIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.046156
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9246506
• LogD (pH = 7.4): -0.036902428
• Log P: 0.012547916
• Molar Refractivity: 90.9988 cm^3
• Polarizability: 34.300312 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.56
• LOG S: -1.72
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6