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

• ChemBase ID: 400319
• Molecular Formular: C17H14N4O3
• Molecular Mass: 322.31806
• Monoisotopic Mass: 322.10659033
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)c1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cccc(c1)C(=O)C)c1ccncc1
• InChI: InChI=1S/C17H14N4O3/c1-11(22)13-3-2-4-14(9-13)17-19-16(12-5-7-18-8-6-12)20-21(17)10-15(23)24/h2-9H,10H2,1H3,(H,23,24)
• InChIKey: OYFROCXVRFZKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-acetylphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(3-acetylphenyl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-(3-acetylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8135922
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0075871465
• LogD (pH = 7.4): -1.5121036
• Log P: 1.4773363
• Molar Refractivity: 118.9787 cm^3
• Polarizability: 33.8321 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.12
• LOG S: -2.97
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 5