4-(4-fluorophenyl)-2-[5-(furan-2-yl)-4-(2-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-5-methylpyrimidine

• ChemBase ID: 837070
• Molecular Formular: C25H24FN5O2
• Molecular Mass: 445.4887632
• Monoisotopic Mass: 445.19140325
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1occc1)C(=O)N1C(C)CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1ccco1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C25H24FN5O2/c1-16-14-27-25(29-22(16)18-8-10-19(26)11-9-18)31-23(21-7-5-13-33-21)20(15-28-31)24(32)30-12-4-3-6-17(30)2/h5,7-11,13-15,17H,3-4,6,12H2,1-2H3
• InChIKey: IPYKRUXUUSJCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-2-[5-(furan-2-yl)-4-(2-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-5-methylpyrimidine
• IUPAC Traditional name: 4-(4-fluorophenyl)-2-[5-(furan-2-yl)-4-(2-methylpiperidine-1-carbonyl)pyrazol-1-yl]-5-methylpyrimidine
• Synonyms: 4-(4-fluorophenyl)-2-{5-(2-furyl)-4-[(2-methyl-1-piperidinyl)carbonyl]-1H-pyrazol-1-yl}-5-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.695945
• LogD (pH = 7.4): 4.6959457
• Log P: 4.6959457
• Molar Refractivity: 123.889 cm^3
• Polarizability: 48.29745 Å^3
• Polar Surface Area: 77.05 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: 4.76
• LOG S: -6.39
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4