3-[(2-fluorophenyl)methoxy]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]azetidine

• ChemBase ID: 864217
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c12n(c(cc(n1)C(=O)N1CC(C1)OCc1c(F)cccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C19H20FN5O2/c1-12(2)17-7-16(23-19-21-11-22-25(17)19)18(26)24-8-14(9-24)27-10-13-5-3-4-6-15(13)20/h3-7,11-12,14H,8-10H2,1-2H3
• InChIKey: DWAHGJVZMQRYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methoxy]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]azetidine
• IUPAC Traditional name: 3-[(2-fluorophenyl)methoxy]-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}azetidine
• Synonyms: 5-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6918929
• LogD (pH = 7.4): 2.6918936
• Log P: 2.6918936
• Molar Refractivity: 109.8237 cm^3
• Polarizability: 36.457836 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.9
• LOG S: -2.66
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 5