3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 440293
• Molecular Formular: C20H19FN6
• Molecular Mass: 362.4034632
• Monoisotopic Mass: 362.16552286
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H19FN6/c21-15-5-3-13(4-6-15)17-10-25-26-18(17)14-2-1-9-27(11-14)20-16-7-8-22-19(16)23-12-24-20/h3-8,10,12,14H,1-2,9,11H2,(H,25,26)(H,22,23,24)
• InChIKey: BBHRNSXCGIVDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.508914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9685119
• LogD (pH = 7.4): 3.2734892
• Log P: 3.4673655
• Molar Refractivity: 104.1848 cm^3
• Polarizability: 39.61596 Å^3
• Polar Surface Area: 73.49 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 3.27
• LOG S: -4.63
• Polar Surface Area: 73.49 Å^2