3-(morpholine-4-sulfonyl)-5-[3-(pyrazin-2-yl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 607118
• Molecular Formular: C18H17N5O5S
• Molecular Mass: 415.42308
• Monoisotopic Mass: 415.09503967
• SMILES: S(=O)(=O)(c1cc(n2nc(cc2)c2nccnc2)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)n1ccc(n1)c1nccnc1
• InChI: InChI=1S/C18H17N5O5S/c24-18(25)13-9-14(23-4-1-16(21-23)17-12-19-2-3-20-17)11-15(10-13)29(26,27)22-5-7-28-8-6-22/h1-4,9-12H,5-8H2,(H,24,25)
• InChIKey: SHPYMJJSOPAYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)-5-[3-(pyrazin-2-yl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)-5-[3-(pyrazin-2-yl)pyrazol-1-yl]benzoic acid
• Synonyms: 3-(morpholin-4-ylsulfonyl)-5-(3-pyrazin-2-yl-1H-pyrazol-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6088016
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.3521255
• LogD (pH = 7.4): -2.8049707
• Log P: 0.53511083
• Molar Refractivity: 102.7801 cm^3
• Polarizability: 41.557095 Å^3
• Polar Surface Area: 127.51 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 8
• H Donor: 1
• Log P: 0.8
• LOG S: -2.91
• Polar Surface Area: 127.51 Å^2