N-[2-(4-fluorophenyl)-1-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide

• ChemBase ID: 488691
• Molecular Formular: C24H28FN5O3
• Molecular Mass: 453.5092232
• Monoisotopic Mass: 453.217618
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)c1nn2c(c1)nccc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H28FN5O3/c1-28(23(31)16-33-2)21(14-17-4-6-19(25)7-5-17)18-8-12-29(13-9-18)24(32)20-15-22-26-10-3-11-30(22)27-20/h3-7,10-11,15,18,21H,8-9,12-14,16H2,1-2H3
• InChIKey: UGBONKZGYMDSGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-1-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-1-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• Synonyms: N-{2-(4-fluorophenyl)-1-[1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-4-piperidinyl]ethyl}-2-methoxy-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.831573
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.092598
• LogD (pH = 7.4): 2.0925984
• Log P: 2.0925984
• Molar Refractivity: 132.5213 cm^3
• Polarizability: 45.96961 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.53
• LOG S: -3.63
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6