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

• ChemBase ID: 586792
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: n1(c(n[nH]c1=O)C1CCCCC1)C(C(=O)O)C
• Canonical SMILES: CC(n1c(n[nH]c1=O)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C11H17N3O3/c1-7(10(15)16)14-9(12-13-11(14)17)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,13,17)(H,15,16)
• InChIKey: JQLXJWFOBCQMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9169662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23471916
• LogD (pH = 7.4): -1.3809124
• Log P: 1.8240675
• Molar Refractivity: 59.843 cm^3
• Polarizability: 23.218704 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -2.84
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 3