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

• ChemBase ID: 545266
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: n1(c(nc(n1)COc1cc(Cl)ccc1)C1CCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCC1)COc1cccc(c1)Cl
• InChI: InChI=1S/C15H16ClN3O3/c16-11-5-2-6-12(7-11)22-9-13-17-15(10-3-1-4-10)19(18-13)8-14(20)21/h2,5-7,10H,1,3-4,8-9H2,(H,20,21)
• InChIKey: CZZBXXTZKMRXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-chlorophenoxymethyl)-5-cyclobutyl-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(3-chlorophenoxymethyl)-5-cyclobutyl-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {3-[(3-chlorophenoxy)methyl]-5-cyclobutyl-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3140888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92104524
• LogD (pH = 7.4): -0.36645728
• Log P: 2.9464114
• Molar Refractivity: 92.0523 cm^3
• Polarizability: 31.077982 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -3.42
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6