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

• ChemBase ID: 565207
• Molecular Formular: C23H27FN6O2
• Molecular Mass: 438.4978832
• Monoisotopic Mass: 438.21795235
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H27FN6O2/c1-16-14-25-23(27-21(16)18-4-6-19(24)7-5-18)30-17(2)20(15-26-30)22(31)29-10-8-28(9-11-29)12-13-32-3/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: BXZXBVBQWDJWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6336023
• LogD (pH = 7.4): 2.7318106
• Log P: 2.8012369
• Molar Refractivity: 122.1669 cm^3
• Polarizability: 46.31169 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.61
• LOG S: -3.52
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5