(2S)-2-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase ID: 470987
• Molecular Formular: C14H17N3O6
• Molecular Mass: 323.30128
• Monoisotopic Mass: 323.11173528
• SMILES: n1(c(n[nH]c1=O)c1cc(c(c(c1)OC)OC)OC)[C@H](C(=O)O)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]c(=O)n1[C@H](C(=O)O)C
• InChI: InChI=1S/C14H17N3O6/c1-7(13(18)19)17-12(15-16-14(17)20)8-5-9(21-2)11(23-4)10(6-8)22-3/h5-7H,1-4H3,(H,16,20)(H,18,19)/t7-/m0/s1
• InChIKey: QWUDPSZZLROYFL-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid
• IUPAC Traditional name: (2S)-2-[3-oxo-5-(3,4,5-trimethoxyphenyl)-2H-1,2,4-triazol-4-yl]propanoic acid
• Synonyms: (2S)-2-[5-oxo-3-(3,4,5-trimethoxyphenyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0198455
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3527353
• LogD (pH = 7.4): -2.3811789
• Log P: 1.0917258
• Molar Refractivity: 78.7009 cm^3
• Polarizability: 30.120611 Å^3
• Polar Surface Area: 109.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.23
• LOG S: -2.6
• Polar Surface Area: 115.67 Å^2
• Rotatable Bonds: 6