3-(morpholine-4-sulfonyl)-5-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 864011
• Molecular Formular: C14H15N3O5S
• Molecular Mass: 337.351
• Monoisotopic Mass: 337.0732416
• SMILES: S(=O)(=O)(c1cc(n2nccc2)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)n1cccn1
• InChI: InChI=1S/C14H15N3O5S/c18-14(19)11-8-12(17-3-1-2-15-17)10-13(9-11)23(20,21)16-4-6-22-7-5-16/h1-3,8-10H,4-7H2,(H,18,19)
• InChIKey: BTZSOMTZVYVYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6134284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3355021
• LogD (pH = 7.4): -2.7884572
• Log P: 0.4380438
• Molar Refractivity: 82.7017 cm^3
• Polarizability: 32.443153 Å^3
• Polar Surface Area: 101.73 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: 1.04
• LOG S: -2.55
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3