N-[2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)ethyl]-4-fluorobenzamide

• ChemBase ID: 459332
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c12n(ncc1C(=O)NCCNC(=O)c1ccc(cc1)F)c(cc(n2)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H18FN5O2/c1-11-9-12(2)24-16(23-11)15(10-22-24)18(26)21-8-7-20-17(25)13-3-5-14(19)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: IFZKPAFHDBMQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)ethyl]-4-fluorobenzamide
• IUPAC Traditional name: N-[2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)ethyl]-4-fluorobenzamide
• Synonyms: N-{2-[(4-fluorobenzoyl)amino]ethyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.802162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0769547
• LogD (pH = 7.4): 1.0769581
• Log P: 1.0769596
• Molar Refractivity: 105.7704 cm^3
• Polarizability: 34.612823 Å^3
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.1
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5