1-(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}piperidin-1-yl)-2-ethoxyethan-1-one

• ChemBase ID: 402368
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c12n(c(nn1)C)C(CN(C(=O)C1CCN(C(=O)COCC)CC1)C2)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C17H27N5O3/c1-4-25-11-16(23)20-7-5-14(6-8-20)17(24)21-9-12(2)22-13(3)18-19-15(22)10-21/h12,14H,4-11H2,1-3H3
• InChIKey: OARULSUJYPOCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}piperidin-1-yl)-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-(4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}piperidin-1-yl)-2-ethoxyethanone
• Synonyms: 7-{[1-(ethoxyacetyl)piperidin-4-yl]carbonyl}-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.824114
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3766905
• LogD (pH = 7.4): -1.3762268
• Log P: -1.3762208
• Molar Refractivity: 94.3566 cm^3
• Polarizability: 35.530907 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.56
• LOG S: -2.58
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4