1-(azepan-1-yl)-4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}butane-1,4-dione

• ChemBase ID: 757071
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCC(=O)N1CCCCCC1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H27N5O2/c1-13-11-21(12-15-19-18-14(2)22(13)15)17(24)8-7-16(23)20-9-5-3-4-6-10-20/h13H,3-12H2,1-2H3
• InChIKey: KIGABDIDUXFNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}butane-1,4-dione
• IUPAC Traditional name: 1-(azepan-1-yl)-4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}butane-1,4-dione
• Synonyms: 7-(4-azepan-1-yl-4-oxobutanoyl)-3,5-dimethyl-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): -0.5126897
• LogD (pH = 7.4): -0.5122263
• Log P: -0.5122204
• Molar Refractivity: 92.409 cm^3
• Polarizability: 34.804108 Å^3
• Polar Surface Area: 71.33 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: 0.46
• LOG S: -2.02
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3