6-{1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 539216
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H20FN5O2/c1-12-22-16(11-19(27)23-12)14-6-8-26(9-7-14)20(28)18-10-17(24-25-18)13-2-4-15(21)5-3-13/h2-5,10-11,14H,6-9H2,1H3,(H,24,25)(H,22,23,27)
• InChIKey: BQUVOEPZEJYWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-(1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.402798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.942988
• LogD (pH = 7.4): 2.9388995
• Log P: 2.9430726
• Molar Refractivity: 103.4461 cm^3
• Polarizability: 39.251385 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -3.0
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3