2-cyclohexyl-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid

• ChemBase ID: 563598
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c1(nc(n[nH]1)C1CCOCC1)C(C(=O)O)C1CCCCC1
• Canonical SMILES: OC(=O)C(c1[nH]nc(n1)C1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C15H23N3O3/c19-15(20)12(10-4-2-1-3-5-10)14-16-13(17-18-14)11-6-8-21-9-7-11/h10-12H,1-9H2,(H,19,20)(H,16,17,18)
• InChIKey: GTZWYJYHXUTLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid
• IUPAC Traditional name: cyclohexyl[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]acetic acid
• Synonyms: cyclohexyl[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0369353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0742247
• LogD (pH = 7.4): -0.6425142
• Log P: 2.5519152
• Molar Refractivity: 78.8043 cm^3
• Polarizability: 29.915817 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -2.42
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4