{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase ID: 831435
• Molecular Formular: C25H27FN6O
• Molecular Mass: 446.5198832
• Monoisotopic Mass: 446.22303773
• SMILES: c1(nc2n(c1CNCc1cn(nc1)c1cc(F)ccc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H27FN6O/c1-18-7-6-12-31-22(23(29-24(18)31)25(33)30-10-3-2-4-11-30)16-27-14-19-15-28-32(17-19)21-9-5-8-20(26)13-21/h5-9,12-13,15,17,27H,2-4,10-11,14,16H2,1H3
• InChIKey: JEYGRZKOPGQODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC Traditional name: {[1-(3-fluorophenyl)pyrazol-4-yl]methyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• Synonyms: 1-[1-(3-fluorophenyl)-1H-pyrazol-4-yl]-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2273843
• LogD (pH = 7.4): 2.8667042
• Log P: 3.2385232
• Molar Refractivity: 127.9356 cm^3
• Polarizability: 47.8989 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -6.16
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 6