5-(1-ethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 470368
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n12c(nc(n2)CCc2ccccc2)[nH]c(cc1=O)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1cc(=O)n2c([nH]1)nc(n2)CCc1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-2-23-12-14(11-19-23)15-10-17(25)24-18(20-15)21-16(22-24)9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3,(H,20,21,22)
• InChIKey: BARVKGRGVBVUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-ethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-(1-ethylpyrazol-4-yl)-2-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-(1-ethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.87
• LOG S: -2.38
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 109.5034 cm^3
• Polarizability: 35.204185 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.145574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8820748
• LogD (pH = 7.4): 2.881375
• Log P: 2.882128