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

• ChemBase ID: 819251
• Molecular Formular: C20H20FN5O3
• Molecular Mass: 397.4029032
• Monoisotopic Mass: 397.15501775
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H20FN5O3/c21-15-5-3-12(4-6-15)16-10-23-25-18(16)13-2-1-7-26(11-13)17(27)8-14-9-22-20(29)24-19(14)28/h3-6,9-10,13H,1-2,7-8,11H2,(H,23,25)(H2,22,24,28,29)
• InChIKey: NXJBNTGCKWVCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673486
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5538055
• LogD (pH = 7.4): 0.5516186
• Log P: 0.55390054
• Molar Refractivity: 103.8897 cm^3
• Polarizability: 39.968433 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.92
• LOG S: -3.74
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 4