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

• ChemBase ID: 383668
• Molecular Formular: C16H15N5O4S
• Molecular Mass: 373.3864
• Monoisotopic Mass: 373.08447499
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)c1cc(S(=O)(=O)N)ccc1C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cc(ccc1C)S(=O)(=O)N)c1ccncc1
• InChI: InChI=1S/C16H15N5O4S/c1-10-2-3-12(26(17,24)25)8-13(10)16-19-15(11-4-6-18-7-5-11)20-21(16)9-14(22)23/h2-8H,9H2,1H3,(H,22,23)(H2,17,24,25)
• InChIKey: JOBWPKLGBOQCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methyl-5-sulfamoylphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(2-methyl-5-sulfamoylphenyl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {5-[5-(aminosulfonyl)-2-methylphenyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5841835
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6121635
• LogD (pH = 7.4): -1.9231675
• Log P: 1.083299
• Molar Refractivity: 125.775 cm^3
• Polarizability: 37.18306 Å^3
• Polar Surface Area: 141.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.37
• LOG S: -2.7
• Polar Surface Area: 141.06 Å^2
• Rotatable Bonds: 5