2-{5-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 476836
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: n1(nc(nc1CCc1nc(sc1)N)COc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1csc(n1)N)COc1ccccc1
• InChI: InChI=1S/C16H17N5O3S/c17-16-18-11(10-25-16)6-7-14-19-13(20-21(14)8-15(22)23)9-24-12-4-2-1-3-5-12/h1-5,10H,6-9H2,(H2,17,18)(H,22,23)
• InChIKey: FXAUFRIEIUOJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: [5-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3007414
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.22229631
• LogD (pH = 7.4): -1.2001425
• Log P: 0.5657741
• Molar Refractivity: 103.5285 cm^3
• Polarizability: 34.69177 Å^3
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.25
• LOG S: -2.49
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 8