3-(1H-1,2,3-benzotriazol-1-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 702340
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: S(=O)(=O)(c1cc(n2nnc3c2cccc3)cc(C(=O)O)c1)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCC1)n1nnc2c1cccc2
• InChI: InChI=1S/C17H16N4O4S/c22-17(23)12-9-13(21-16-6-2-1-5-15(16)18-19-21)11-14(10-12)26(24,25)20-7-3-4-8-20/h1-2,5-6,9-11H,3-4,7-8H2,(H,22,23)
• InChIKey: NPXZIJQCOQNUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5992806
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3034187
• LogD (pH = 7.4): -1.1436852
• Log P: 2.1996799
• Molar Refractivity: 95.4809 cm^3
• Polarizability: 38.291245 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -4.56
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3