2-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase ID: 536794
• Molecular Formular: C27H27FN6O2
• Molecular Mass: 486.5406832
• Monoisotopic Mass: 486.21795235
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: CC(c1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)N1CCN(CC1)c1ccccc1O)C
• InChI: InChI=1S/C27H27FN6O2/c1-18(2)25-20(26(36)33-15-13-32(14-16-33)23-9-5-6-10-24(23)35)17-30-34(25)27-29-12-11-22(31-27)19-7-3-4-8-21(19)28/h3-12,17-18,35H,13-16H2,1-2H3
• InChIKey: RKMKXUHIXLXCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC Traditional name: 2-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}piperazin-1-yl)phenol
• Synonyms: 2-[4-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazol-4-yl}carbonyl)-1-piperazinyl]phenol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.8091493
• Log P: 4.809841
• Molar Refractivity: 137.5572 cm^3
• Polarizability: 51.827854 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.1981945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.809526

供应商提供(Chembridge)

• Log P: 3.69
• LOG S: -6.76
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1