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

• ChemBase ID: 482991
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(c3c(F)cccc3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H21FN6O/c1-13(2)17-11-15(23-19-21-12-22-26(17)19)18(27)25-9-7-24(8-10-25)16-6-4-3-5-14(16)20/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: XKZOLGUVOLAVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperazine
• Synonyms: 5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8643925
• LogD (pH = 7.4): 2.8643937
• Log P: 2.8643937
• Molar Refractivity: 113.015 cm^3
• Polarizability: 36.89257 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -2.61
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3