2-{3-[(4-methylpiperazin-1-yl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}propanoic acid

• ChemBase ID: 582379
• Molecular Formular: C11H19N5O3
• Molecular Mass: 269.30026
• Monoisotopic Mass: 269.14878949
• SMILES: n1(c(n[nH]c1=O)CN1CCN(CC1)C)C(C(=O)O)C
• Canonical SMILES: CC(n1c(CN2CCN(CC2)C)n[nH]c1=O)C(=O)O
• InChI: InChI=1S/C11H19N5O3/c1-8(10(17)18)16-9(12-13-11(16)19)7-15-5-3-14(2)4-6-15/h8H,3-7H2,1-2H3,(H,13,19)(H,17,18)
• InChIKey: XZUMMWQVOGDPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4-methylpiperazin-1-yl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}propanoic acid
• IUPAC Traditional name: 2-{3-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl}propanoic acid
• Synonyms: 2-{3-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.36533
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.279923
• LogD (pH = 7.4): -3.3606434
• Log P: -3.280736
• Molar Refractivity: 68.1199 cm^3
• Polarizability: 26.275875 Å^3
• Polar Surface Area: 88.48 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: -2.25
• LOG S: -0.55
• Polar Surface Area: 94.46 Å^2
• Rotatable Bonds: 4