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

• ChemBase ID: 355812
• Molecular Formular: C20H19FN6
• Molecular Mass: 362.4034632
• Monoisotopic Mass: 362.16552286
• SMILES: c1(c([nH]nc1)C1CCN(c2c3c(ncn2)[nH]cc3)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H19FN6/c21-15-3-1-2-14(10-15)17-11-25-26-18(17)13-5-8-27(9-6-13)20-16-4-7-22-19(16)23-12-24-20/h1-4,7,10-13H,5-6,8-9H2,(H,25,26)(H,22,23,24)
• InChIKey: PEKPMAONNYDBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.497024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9243641
• LogD (pH = 7.4): 3.2305267
• Log P: 3.4258087
• Molar Refractivity: 104.2836 cm^3
• Polarizability: 39.61896 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.34
• LOG S: -4.7
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 3