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

• ChemBase ID: 650509
• Molecular Formular: C20H20FN7
• Molecular Mass: 377.4181032
• Monoisotopic Mass: 377.1764219
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H20FN7/c21-16-3-1-14(2-4-16)18-15(11-25-26-18)12-27-7-9-28(10-8-27)20-17-5-6-22-19(17)23-13-24-20/h1-6,11,13H,7-10,12H2,(H,25,26)(H,22,23,24)
• InChIKey: QNQNZBTTYYEWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5170958
• LogD (pH = 7.4): 2.8052008
• Log P: 3.2700152
• Molar Refractivity: 107.8342 cm^3
• Polarizability: 41.218876 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -2.69
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4