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

• ChemBase ID: 653015
• Molecular Formular: C10H13N5O3
• Molecular Mass: 251.24192
• Monoisotopic Mass: 251.1018393
• SMILES: c1(n(c(=O)[nH]n1)CCC(=O)O)c1c(n(nc1)C)C
• Canonical SMILES: Cc1c(cnn1C)c1n[nH]c(=O)n1CCC(=O)O
• InChI: InChI=1S/C10H13N5O3/c1-6-7(5-11-14(6)2)9-12-13-10(18)15(9)4-3-8(16)17/h5H,3-4H2,1-2H3,(H,13,18)(H,16,17)
• InChIKey: XNUDBBVUBWSBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 105.8 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -2.05

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8313203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.818557
• LogD (pH = 7.4): -3.3922231
• Log P: -0.13959049
• Molar Refractivity: 73.5699 cm^3
• Polarizability: 22.899899 Å^3
• Polar Surface Area: 99.82 Å^2