2-{5-[1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]-4H-1,2,4-triazol-3-yl}acetic acid

• ChemBase ID: 681655
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1([nH]c(nn1)CC(=O)O)C(NC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC(c1nnc([nH]1)CC(=O)O)C
• InChI: InChI=1S/C17H20N4O4/c1-10(2)9-25-13-7-5-4-6-12(13)17(24)18-11(3)16-19-14(20-21-16)8-15(22)23/h4-7,11H,1,8-9H2,2-3H3,(H,18,24)(H,22,23)(H,19,20,21)
• InChIKey: ULPCTDCYSFRJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]-4H-1,2,4-triazol-3-yl}acetic acid
• IUPAC Traditional name: {5-[1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]-4H-1,2,4-triazol-3-yl}acetic acid
• Synonyms: {5-[1-({2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)ethyl]-4H-1,2,4-triazol-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3073654
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0242991
• LogD (pH = 7.4): -2.267325
• Log P: 0.9925835
• Molar Refractivity: 92.3303 cm^3
• Polarizability: 34.433685 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.53
• LOG S: -2.16
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 8