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

• ChemBase ID: 762409
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1)NC1CCCC1
• InChI: InChI=1S/C19H24N4O4/c24-17(25)19(23-10-7-15(21-23)16-6-3-13-27-16)8-11-22(12-9-19)18(26)20-14-4-1-2-5-14/h3,6-7,10,13-14H,1-2,4-5,8-9,11-12H2,(H,20,26)(H,24,25)
• InChIKey: DWRIZUWYZCLHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.264331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4409547
• LogD (pH = 7.4): -1.2896762
• Log P: 1.6990916
• Molar Refractivity: 107.9498 cm^3
• Polarizability: 38.494026 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.66
• LOG S: -4.19
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 4