4-[5-(1-methyl-2-oxoimidazolidin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase ID: 412064
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: c1(nc(nn1c1ccc(C(=O)O)cc1)c1ccncc1)C1NC(=O)N(C1)C
• Canonical SMILES: O=C1NC(CN1C)c1nc(nn1c1ccc(cc1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C18H16N6O3/c1-23-10-14(20-18(23)27)16-21-15(11-6-8-19-9-7-11)22-24(16)13-4-2-12(3-5-13)17(25)26/h2-9,14H,10H2,1H3,(H,20,27)(H,25,26)
• InChIKey: QZSCJTJMFYRVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.563185
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4027829
• LogD (pH = 7.4): -1.3793267
• Log P: 1.2567323
• Molar Refractivity: 107.5948 cm^3
• Polarizability: 37.231586 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.84
• LOG S: -3.43
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4