4-fluoro-N-(2-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]formamido}ethyl)benzamide

• ChemBase ID: 315526
• Molecular Formular: C18H18FN5O3
• Molecular Mass: 371.3656232
• Monoisotopic Mass: 371.13936768
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O3/c19-14-3-1-13(2-4-14)17(26)20-6-7-21-18(27)15-10-23-24-11-12(5-8-25)9-22-16(15)24/h1-4,9-11,25H,5-8H2,(H,20,26)(H,21,27)
• InChIKey: KAGAGHFQHYDDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]formamido}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]formamido}ethyl)benzamide
• Synonyms: N-{2-[(4-fluorobenzoyl)amino]ethyl}-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.797111
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.267336
• LogD (pH = 7.4): 0.267338
• Log P: 0.2673396
• Molar Refractivity: 107.6001 cm^3
• Polarizability: 35.35761 Å^3
• Polar Surface Area: 108.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.92
• LOG S: -2.69
• Polar Surface Area: 108.62 Å^2
• Rotatable Bonds: 7