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

• ChemBase ID: 838846
• Molecular Formular: C23H21FN6O2
• Molecular Mass: 432.4502432
• Monoisotopic Mass: 432.17100216
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C23H21FN6O2/c1-16-19(15-26-30(16)23-25-9-8-20(27-23)21-3-2-14-32-21)22(31)29-12-10-28(11-13-29)18-6-4-17(24)5-7-18/h2-9,14-15H,10-13H2,1H3
• InChIKey: VYQDABXSJGUDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.285212
• LogD (pH = 7.4): 3.286146
• Log P: 3.2861578
• Molar Refractivity: 118.9716 cm^3
• Polarizability: 44.43511 Å^3
• Polar Surface Area: 80.29 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: 2.53
• LOG S: -6.57
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4