1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 416731
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCc1cccnc1
• InChI: InChI=1S/C15H19N5O/c1-11-9-19(10-14-18-17-12(2)20(11)14)15(21)6-5-13-4-3-7-16-8-13/h3-4,7-8,11H,5-6,9-10H2,1-2H3
• InChIKey: GTWKNWPJCRAFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3,5-dimethyl-7-(3-pyridin-3-ylpropanoyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3035722
• LogD (pH = 7.4): -0.21251948
• Log P: -0.21119137
• Molar Refractivity: 80.3231 cm^3
• Polarizability: 30.101187 Å^3
• Polar Surface Area: 63.91 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: -0.2
• LOG S: -1.12
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3