3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 687701
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H19FN4O/c20-15-7-5-13(6-8-15)16-11-22-23-18(16)14-3-2-10-24(12-14)19(25)17-4-1-9-21-17/h1,4-9,11,14,21H,2-3,10,12H2,(H,22,23)
• InChIKey: VMXDTCUVHACRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• Synonyms: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(1H-pyrrol-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.664589
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5199618
• LogD (pH = 7.4): 2.520027
• Log P: 2.520028
• Molar Refractivity: 95.2474 cm^3
• Polarizability: 36.348335 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.15
• LOG S: -2.65
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3