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

• ChemBase ID: 827848
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c21-16-6-4-15(5-7-16)17-12-20(26-19(24-17)9-10-23-26)25-11-1-2-14(13-25)3-8-18(22)27/h4-7,9-10,12,14H,1-3,8,11,13H2,(H2,22,27)
• InChIKey: QBVIIKJTPRONCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.097683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0033383
• LogD (pH = 7.4): 3.0033765
• Log P: 3.003377
• Molar Refractivity: 111.7393 cm^3
• Polarizability: 39.333588 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: 1.94
• LOG S: -3.54
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 5