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

• ChemBase ID: 752084
• Molecular Formular: C9H11N5O3
• Molecular Mass: 237.21534
• Monoisotopic Mass: 237.08618924
• SMILES: n1(c(c2nn(cc2)C)n[nH]c1=O)CCC(=O)O
• Canonical SMILES: Cn1ccc(n1)c1n[nH]c(=O)n1CCC(=O)O
• InChI: InChI=1S/C9H11N5O3/c1-13-4-2-6(12-13)8-10-11-9(17)14(8)5-3-7(15)16/h2,4H,3,5H2,1H3,(H,11,17)(H,15,16)
• InChIKey: PWEIRXXYVXBZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.737666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7164754
• LogD (pH = 7.4): -3.2452726
• Log P: 0.046698514
• Molar Refractivity: 68.0482 cm^3
• Polarizability: 21.16159 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -2.15
• Polar Surface Area: 105.8 Å^2
• Rotatable Bonds: 4