2-{5-[5-(4-methoxyphenyl)furan-2-yl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 787545
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)c1nc(nn1CC(=O)O)C
• InChI: InChI=1S/C16H15N3O4/c1-10-17-16(19(18-10)9-15(20)21)14-8-7-13(23-14)11-3-5-12(22-2)6-4-11/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: KVJIZLWZOBQCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -2.79
• Polar Surface Area: 90.38 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.217779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85296625
• LogD (pH = 7.4): -0.8842376
• Log P: 2.1552896
• Molar Refractivity: 103.8139 cm^3
• Polarizability: 32.82938 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 5