2-[3-(2-methoxyethyl)-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 850016
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: c1(n(nc(n1)CCOC)CC(=O)O)c1c(n2ncnc2)cccc1
• Canonical SMILES: COCCc1nn(c(n1)c1ccccc1n1cncn1)CC(=O)O
• InChI: InChI=1S/C15H16N6O3/c1-24-7-6-13-18-15(20(19-13)8-14(22)23)11-4-2-3-5-12(11)21-10-16-9-17-21/h2-5,9-10H,6-8H2,1H3,(H,22,23)
• InChIKey: URQYYHKBQIXXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6468167
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9045584
• LogD (pH = 7.4): -2.4073439
• Log P: 0.8275869
• Molar Refractivity: 108.6347 cm^3
• Polarizability: 33.091934 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.59
• LOG S: -1.7
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7