1-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 760893
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)Cn2c(=O)nccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C20H20FN5O2/c21-16-6-4-14(5-7-16)17-11-23-24-19(17)15-3-1-9-25(12-15)18(27)13-26-10-2-8-22-20(26)28/h2,4-8,10-11,15H,1,3,9,12-13H2,(H,23,24)
• InChIKey: NFIGLFLVVHCHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• Synonyms: 1-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9445007
• LogD (pH = 7.4): 0.9445662
• Log P: 0.9445671
• Molar Refractivity: 103.357 cm^3
• Polarizability: 39.453876 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.24
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4