3-(3-cyclobutyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)propanoic acid

• ChemBase ID: 642221
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: n1(c(n[nH]c1=O)C1CCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(n[nH]c1=O)C1CCC1
• InChI: InChI=1S/C9H13N3O3/c13-7(14)4-5-12-8(6-2-1-3-6)10-11-9(12)15/h6H,1-5H2,(H,11,15)(H,13,14)
• InChIKey: NGHUVASQLABUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2199783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69662493
• LogD (pH = 7.4): -2.4172015
• Log P: 0.60317856
• Molar Refractivity: 50.8465 cm^3
• Polarizability: 19.57912 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -1.38
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 4