3-(azepane-1-sulfonyl)-5-(1H-1,2,4-triazol-1-yl)benzoic acid

• ChemBase ID: 677165
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: S(=O)(=O)(c1cc(n2ncnc2)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)n1ncnc1
• InChI: InChI=1S/C15H18N4O4S/c20-15(21)12-7-13(19-11-16-10-17-19)9-14(8-12)24(22,23)18-5-3-1-2-4-6-18/h7-11H,1-6H2,(H,20,21)
• InChIKey: OEWYACXTAJQAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-(1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid
• Synonyms: 3-(azepan-1-ylsulfonyl)-5-(1H-1,2,4-triazol-1-yl)benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.1
• LOG S: -3.55
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -0.5146571
• LogD (pH = 7.4): -1.9637436
• Log P: 1.2521492
• Molar Refractivity: 89.5443 cm^3
• Polarizability: 34.523087 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.610566
• H Acceptors: 6
• H Donor: 1