4-hydroxy-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 851361
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(s1)C)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C15H17N3O4S/c1-9-2-3-12(23-9)10-8-11(17-16-10)13(19)18-6-4-15(22,5-7-18)14(20)21/h2-3,8,22H,4-7H2,1H3,(H,16,17)(H,20,21)
• InChIKey: OFSCURZBBACADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5250902
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9925069
• LogD (pH = 7.4): -2.403581
• Log P: 0.97569793
• Molar Refractivity: 85.0538 cm^3
• Polarizability: 32.8888 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.68
• LOG S: -2.38
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 3