4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-2-one

• ChemBase ID: 741842
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C17H16FN5O/c18-13-5-2-1-4-12(13)14-10-17(23-15(21-14)6-8-20-23)22-9-3-7-19-16(24)11-22/h1-2,4-6,8,10H,3,7,9,11H2,(H,19,24)
• InChIKey: SZNOVRCWXZCQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-2-one
• Synonyms: 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3516245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8092014
• LogD (pH = 7.4): 1.8092358
• Log P: 1.8092366
• Molar Refractivity: 98.136 cm^3
• Polarizability: 33.825336 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.81
• LOG S: -2.26
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2