N-(2-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 853727
• Molecular Formular: C17H15F3N6O2
• Molecular Mass: 392.3352096
• Monoisotopic Mass: 392.12085841
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)NCCNC(=O)c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N6O2/c1-10-7-13(17(18,19)20)26-14(25-10)12(9-24-26)16(28)23-6-5-22-15(27)11-3-2-4-21-8-11/h2-4,7-9H,5-6H2,1H3,(H,22,27)(H,23,28)
• InChIKey: PIBZWHJPYWMUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: 5-methyl-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.734336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.30976897
• LogD (pH = 7.4): 0.31480706
• Log P: 0.31487355
• Molar Refractivity: 104.0986 cm^3
• Polarizability: 33.540806 Å^3
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -3.1
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 6