1-(3-methoxyphenyl)-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-2-one

• ChemBase ID: 644217
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)ncn[nH]1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C14H15N5O3/c1-22-11-4-2-3-10(7-11)19-6-5-18(8-12(19)20)14(21)13-15-9-16-17-13/h2-4,7,9H,5-6,8H2,1H3,(H,15,16,17)
• InChIKey: XAEYUICBOLIFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-4-(2H-1,2,4-triazole-3-carbonyl)piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-4-(1H-1,2,4-triazol-5-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.155042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37087238
• LogD (pH = 7.4): -1.400126
• Log P: -0.28639746
• Molar Refractivity: 79.2405 cm^3
• Polarizability: 29.143656 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.77
• LOG S: -2.05
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 3