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

• ChemBase ID: 655805
• Molecular Formular: C16H19N3O5S2
• Molecular Mass: 397.46916
• Monoisotopic Mass: 397.07661272
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)CCO)cc(C(=O)O)c1)N1CCSCC1
• Canonical SMILES: OCCc1cnn(c1)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)C(=O)O
• InChI: InChI=1S/C16H19N3O5S2/c20-4-1-12-10-17-19(11-12)14-7-13(16(21)22)8-15(9-14)26(23,24)18-2-5-25-6-3-18/h7-11,20H,1-6H2,(H,21,22)
• InChIKey: QEVSSQXUZVYZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]-5-(thiomorpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[4-(2-hydroxyethyl)pyrazol-1-yl]-5-(thiomorpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]-5-(thiomorpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6127245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2342873
• LogD (pH = 7.4): -2.6874013
• Log P: 0.65250033
• Molar Refractivity: 100.5582 cm^3
• Polarizability: 39.020668 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.03
• LOG S: -2.98
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5