3-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}propanamide

• ChemBase ID: 816829
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCC(CC1)CCC(=O)N
• Canonical SMILES: NC(=O)CCC1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c21-16-4-2-1-3-15(16)17-13-20(26-19(24-17)7-10-23-26)25-11-8-14(9-12-25)5-6-18(22)27/h1-4,7,10,13-14H,5-6,8-9,11-12H2,(H2,22,27)
• InChIKey: HPTBNECRLZZRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: 3-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}propanamide
• Synonyms: 3-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.39493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9253874
• LogD (pH = 7.4): 2.925423
• Log P: 2.9254234
• Molar Refractivity: 111.8163 cm^3
• Polarizability: 39.341694 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.93
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 5