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

• ChemBase ID: 818850
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)C2COCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1)C1COCC1
• InChI: InChI=1S/C18H21N3O5/c22-16(13-4-11-25-12-13)20-8-5-18(6-9-20,17(23)24)21-7-3-14(19-21)15-2-1-10-26-15/h1-3,7,10,13H,4-6,8-9,11-12H2,(H,23,24)
• InChIKey: ONQYTAFNNBPKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.282107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6548277
• LogD (pH = 7.4): -2.3894324
• Log P: 0.5866037
• Molar Refractivity: 101.9589 cm^3
• Polarizability: 36.23258 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.87
• LOG S: -2.56
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 4