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

• ChemBase ID: 486748
• Molecular Formular: C10H13N5O3
• Molecular Mass: 251.24192
• Monoisotopic Mass: 251.1018393
• SMILES: n1(c(c2cn(nc2)CC)n[nH]c1=O)CCC(=O)O
• Canonical SMILES: CCn1ncc(c1)c1n[nH]c(=O)n1CCC(=O)O
• InChI: InChI=1S/C10H13N5O3/c1-2-14-6-7(5-11-14)9-12-13-10(18)15(9)4-3-8(16)17/h5-6H,2-4H2,1H3,(H,13,18)(H,16,17)
• InChIKey: SMSXECRPYVKISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6239314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8577951
• LogD (pH = 7.4): -3.3195918
• Log P: 0.017656144
• Molar Refractivity: 73.1688 cm^3
• Polarizability: 22.97191 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: 0.22
• LOG S: -2.53
• Polar Surface Area: 105.8 Å^2
• Rotatable Bonds: 5