3-[5-amino-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl]-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 383452
• Molecular Formular: C16H17N5O5S
• Molecular Mass: 391.40168
• Monoisotopic Mass: 391.09503967
• SMILES: n1c(nn(c1N)c1cc(S(=O)(=O)NC(C)C)cc(C(=O)O)c1)c1occc1
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)n1nc(nc1N)c1ccco1)C(=O)O)C
• InChI: InChI=1S/C16H17N5O5S/c1-9(2)20-27(24,25)12-7-10(15(22)23)6-11(8-12)21-16(17)18-14(19-21)13-4-3-5-26-13/h3-9,20H,1-2H3,(H,22,23)(H2,17,18,19)
• InChIKey: BEZNZAJOXFRSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-amino-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 3-[5-amino-3-(2-furyl)-1H-1,2,4-triazol-1-yl]-5-[(isopropylamino)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6429255
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.017676398
• LogD (pH = 7.4): -1.5023038
• Log P: 1.6331477
• Molar Refractivity: 109.0477 cm^3
• Polarizability: 38.038273 Å^3
• Polar Surface Area: 153.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.01
• LOG S: -3.77
• Polar Surface Area: 153.34 Å^2
• Rotatable Bonds: 5