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

• ChemBase ID: 737709
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: n1(nc(nc1CCC(=O)c1ccc(cc1)OC)C)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CCc1nc(nn1CC(=O)O)C
• InChI: InChI=1S/C15H17N3O4/c1-10-16-14(18(17-10)9-15(20)21)8-7-13(19)11-3-5-12(22-2)6-4-11/h3-6H,7-9H2,1-2H3,(H,20,21)
• InChIKey: WSPFQRFSPJKILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.286599
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0699614
• LogD (pH = 7.4): -2.3317246
• Log P: 0.9448507
• Molar Refractivity: 90.4588 cm^3
• Polarizability: 29.969994 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -1.91
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 7