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

• ChemBase ID: 557189
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H18N4O4/c23-16(14-3-1-8-19-14)21-10-6-18(7-11-21,17(24)25)22-9-5-13(20-22)15-4-2-12-26-15/h1-5,8-9,12,19H,6-7,10-11H2,(H,24,25)
• InChIKey: CPTYKSNJFRPXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2366095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.024083413
• LogD (pH = 7.4): -1.6999915
• Log P: 1.3083189
• Molar Refractivity: 103.27 cm^3
• Polarizability: 35.972054 Å^3
• Polar Surface Area: 104.36 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: -0.03
• LOG S: -3.07
• Polar Surface Area: 104.36 Å^2
• Rotatable Bonds: 4