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

• ChemBase ID: 765810
• Molecular Formular: C10H13N5O3
• Molecular Mass: 251.24192
• Monoisotopic Mass: 251.1018393
• SMILES: c1(n(c(=O)[nH]n1)CCC(=O)O)C(n1nccc1)C
• Canonical SMILES: OC(=O)CCn1c(=O)[nH]nc1C(n1cccn1)C
• InChI: InChI=1S/C10H13N5O3/c1-7(15-5-2-4-11-15)9-12-13-10(18)14(9)6-3-8(16)17/h2,4-5,7H,3,6H2,1H3,(H,13,18)(H,16,17)
• InChIKey: YDODWPNIVFYNFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9279184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5364565
• LogD (pH = 7.4): -3.1568859
• Log P: 0.05001283
• Molar Refractivity: 71.7425 cm^3
• Polarizability: 23.055525 Å^3
• Polar Surface Area: 99.82 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: -0.33
• LOG S: -2.06
• Polar Surface Area: 105.8 Å^2
• Rotatable Bonds: 5