4-[1-(2,5-dichlorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase ID: 597962
• Molecular Formular: C15H17Cl2N3O3
• Molecular Mass: 358.21978
• Monoisotopic Mass: 357.06469678
• SMILES: n1(c(nc(n1)CCOC)CCCC(=O)O)c1cc(ccc1Cl)Cl
• Canonical SMILES: COCCc1nn(c(n1)CCCC(=O)O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C15H17Cl2N3O3/c1-23-8-7-13-18-14(3-2-4-15(21)22)20(19-13)12-9-10(16)5-6-11(12)17/h5-6,9H,2-4,7-8H2,1H3,(H,21,22)
• InChIKey: VOXYNTIDWZBCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,5-dichlorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC Traditional name: 4-[2-(2,5-dichlorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid
• Synonyms: 4-[1-(2,5-dichlorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]butanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -3.96

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.8231761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6697923
• LogD (pH = 7.4): 0.06841356
• Log P: 3.352315
• Molar Refractivity: 88.9156 cm^3
• Polarizability: 34.38771 Å^3
• Polar Surface Area: 77.24 Å^2