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

• ChemBase ID: 744211
• Molecular Formular: C15H18ClN3O4
• Molecular Mass: 339.77412
• Monoisotopic Mass: 339.09858375
• SMILES: n1(c(nc(n1)COc1cc(Cl)ccc1)COC(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1COC(C)C)COc1cccc(c1)Cl
• InChI: InChI=1S/C15H18ClN3O4/c1-10(2)22-9-14-17-13(18-19(14)7-15(20)21)8-23-12-5-3-4-11(16)6-12/h3-6,10H,7-9H2,1-2H3,(H,20,21)
• InChIKey: VSXALXKCDXRZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3131459
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32944986
• LogD (pH = 7.4): -0.9679235
• Log P: 2.5028927
• Molar Refractivity: 95.6729 cm^3
• Polarizability: 32.601444 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.61
• LOG S: -3.51
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 8