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

• ChemBase ID: 480490
• Molecular Formular: C15H17N3O4S2
• Molecular Mass: 367.44318
• Monoisotopic Mass: 367.06604804
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)C)cc(C(=O)O)c1)N1CCSCC1
• Canonical SMILES: Cc1cnn(c1)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)C(=O)O
• InChI: InChI=1S/C15H17N3O4S2/c1-11-9-16-18(10-11)13-6-12(15(19)20)7-14(8-13)24(21,22)17-2-4-23-5-3-17/h6-10H,2-5H2,1H3,(H,19,20)
• InChIKey: DYGJBKMPGKDLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-1-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(4-methylpyrazol-1-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-(4-methyl-1H-pyrazol-1-yl)-5-(thiomorpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6134195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2420754
• LogD (pH = 7.4): -1.6952513
• Log P: 1.6446103
• Molar Refractivity: 94.0285 cm^3
• Polarizability: 36.53032 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -3.88
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3