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

• ChemBase ID: 717624
• Molecular Formular: C11H15N5O3
• Molecular Mass: 265.2685
• Monoisotopic Mass: 265.11748937
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)C(C(=O)O)C
• Canonical SMILES: Cc1[nH]nc(c1Cc1n[nH]c(=O)n1C(C(=O)O)C)C
• InChI: InChI=1S/C11H15N5O3/c1-5-8(6(2)13-12-5)4-9-14-15-11(19)16(9)7(3)10(17)18/h7H,4H2,1-3H3,(H,12,13)(H,15,19)(H,17,18)
• InChIKey: PDBYUHGICODBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.757446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7811385
• LogD (pH = 7.4): -3.1853266
• Log P: -0.44847935
• Molar Refractivity: 66.7913 cm^3
• Polarizability: 24.724041 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.2
• LOG S: -2.62
• Polar Surface Area: 116.66 Å^2
• Rotatable Bonds: 4