N-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl}acetamide

• ChemBase ID: 855182
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H18FN5O/c1-12(25)21-13-7-9-23(11-13)18-10-16(14-4-2-3-5-15(14)19)22-17-6-8-20-24(17)18/h2-6,8,10,13H,7,9,11H2,1H3,(H,21,25)
• InChIKey: PCABMPJHHNUSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl}acetamide
• IUPAC Traditional name: N-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl}acetamide
• Synonyms: N-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.767117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9961141
• LogD (pH = 7.4): 1.9961493
• Log P: 1.9961498
• Molar Refractivity: 102.3963 cm^3
• Polarizability: 35.66346 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.68
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3