4-(4-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide

• ChemBase ID: 626790
• Molecular Formular: C17H17ClN4O
• Molecular Mass: 328.79608
• Monoisotopic Mass: 328.10908886
• SMILES: c12n(ncc1CNC(=O)CCCc1ccc(Cl)cc1)cccn2
• Canonical SMILES: O=C(NCc1cnn2c1nccc2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H17ClN4O/c18-15-7-5-13(6-8-15)3-1-4-16(23)20-11-14-12-21-22-10-2-9-19-17(14)22/h2,5-10,12H,1,3-4,11H2,(H,20,23)
• InChIKey: KGECIBIQYCGICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide
• Synonyms: 4-(4-chlorophenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.469069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9250908
• LogD (pH = 7.4): 2.9251091
• Log P: 2.9251094
• Molar Refractivity: 100.4195 cm^3
• Polarizability: 34.263725 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.35
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 6