3-(cyclopropylmethyl)-5-{imidazo[1,2-a]pyrimidin-2-yl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 366231
• Molecular Formular: C14H13F3N6
• Molecular Mass: 322.2884296
• Monoisotopic Mass: 322.11537911
• SMILES: c1(c2n(nc(n2)CC2CC2)CC(F)(F)F)nc2n(c1)cccn2
• Canonical SMILES: FC(Cn1nc(nc1c1cn2c(n1)nccc2)CC1CC1)(F)F
• InChI: InChI=1S/C14H13F3N6/c15-14(16,17)8-23-12(20-11(21-23)6-9-2-3-9)10-7-22-5-1-4-18-13(22)19-10/h1,4-5,7,9H,2-3,6,8H2
• InChIKey: WYYFOWMDBOCRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-5-{imidazo[1,2-a]pyrimidin-2-yl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(cyclopropylmethyl)-5-{imidazo[1,2-a]pyrimidin-2-yl}-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 2-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5539603
• LogD (pH = 7.4): 2.554056
• Log P: 2.5540571
• Molar Refractivity: 99.6455 cm^3
• Polarizability: 28.137783 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -3.8
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5