4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 405956
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)c2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C19H19N3O4S/c1-13-4-5-16(27-13)17(23)21-10-7-19(8-11-21,18(24)25)22-9-6-14(20-22)15-3-2-12-26-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: PTYMXINHSHCFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(5-methyl-2-thienyl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8735704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2356979
• LogD (pH = 7.4): -0.360021
• Log P: 2.8671758
• Molar Refractivity: 110.5799 cm^3
• Polarizability: 38.70412 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.21
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 4