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

• ChemBase ID: 684546
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(n[nH]c1=O)Cc1cccnc1
• InChI: InChI=1S/C11H12N4O3/c16-10(17)3-5-15-9(13-14-11(15)18)6-8-2-1-4-12-7-8/h1-2,4,7H,3,5-6H2,(H,14,18)(H,16,17)
• InChIKey: ZEEMOAOEOYQLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6228101
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.684289
• LogD (pH = 7.4): -3.250165
• Log P: -0.69268924
• Molar Refractivity: 61.4113 cm^3
• Polarizability: 23.444254 Å^3
• Polar Surface Area: 94.89 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: -0.19
• LOG S: -0.86
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5