4-(2-fluorophenyl)-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine

• ChemBase ID: 682882
• Molecular Formular: C22H25FN6O
• Molecular Mass: 408.4719032
• Monoisotopic Mass: 408.20738767
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F)C
• InChI: InChI=1S/C22H25FN6O/c1-15(2)27-10-12-28(13-11-27)21(30)18-14-25-29(16(18)3)22-24-9-8-20(26-22)17-6-4-5-7-19(17)23/h4-9,14-15H,10-13H2,1-3H3
• InChIKey: FTFWNBBKOQNRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC Traditional name: 4-(2-fluorophenyl)-2-[4-(4-isopropylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]pyrimidine
• Synonyms: 4-(2-fluorophenyl)-2-{4-[(4-isopropyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3449501
• LogD (pH = 7.4): 2.8700805
• Log P: 3.1081738
• Molar Refractivity: 115.2496 cm^3
• Polarizability: 43.854572 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.21
• LOG S: -3.65
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3