methyl 2-[3-oxo-1-(1H-1,2,4-triazole-5-carbonyl)piperazin-2-yl]acetate

• ChemBase ID: 839957
• Molecular Formular: C10H13N5O4
• Molecular Mass: 267.24132
• Monoisotopic Mass: 267.09675392
• SMILES: N1(C(=O)c2ncn[nH]2)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1ncn[nH]1
• InChI: InChI=1S/C10H13N5O4/c1-19-7(16)4-6-9(17)11-2-3-15(6)10(18)8-12-5-13-14-8/h5-6H,2-4H2,1H3,(H,11,17)(H,12,13,14)
• InChIKey: HDLBPYMGXBCQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-oxo-1-(1H-1,2,4-triazole-5-carbonyl)piperazin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[3-oxo-1-(2H-1,2,4-triazole-3-carbonyl)piperazin-2-yl]acetate
• Synonyms: methyl [3-oxo-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperazin-2-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.150623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0227695
• LogD (pH = 7.4): -3.0540924
• Log P: -1.9375143
• Molar Refractivity: 63.4014 cm^3
• Polarizability: 23.514761 Å^3
• Polar Surface Area: 117.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -3.35
• LOG S: 0.4
• Polar Surface Area: 117.28 Å^2
• Rotatable Bonds: 4