3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase ID: 598977
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(nc[nH]1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H20FN5O/c1-12-17(22-11-21-12)19(26)25-8-2-3-14(10-25)18-16(9-23-24-18)13-4-6-15(20)7-5-13/h4-7,9,11,14H,2-3,8,10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: KOWGBDGSLNXAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine
• Synonyms: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.922946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3216388
• LogD (pH = 7.4): 1.4509331
• Log P: 1.4530442
• Molar Refractivity: 98.0349 cm^3
• Polarizability: 37.231327 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -3.49
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3