4-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase ID: 360652
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: N1(C(=O)CN(C(=O)CCc2nc([nH]n2)N)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H20N6O3/c1-25-12-5-3-2-4-11(12)22-9-8-21(10-15(22)24)14(23)7-6-13-18-16(17)20-19-13/h2-5H,6-10H2,1H3,(H3,17,18,19,20)
• InChIKey: VTLOIXWDVBEJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.015592075
• LogD (pH = 7.4): -0.01946043
• Log P: 0.016578272
• Molar Refractivity: 92.1985 cm^3
• Polarizability: 34.14913 Å^3
• Polar Surface Area: 117.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.21
• LOG S: -2.84
• Polar Surface Area: 117.44 Å^2
• Rotatable Bonds: 5