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

• ChemBase ID: 591387
• Molecular Formular: C16H18N8O
• Molecular Mass: 338.36712
• Monoisotopic Mass: 338.16035724
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cc1ccc(n3nnnc3)cc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H18N8O/c1-11-8-22(9-15-19-18-12(2)24(11)15)16(25)7-13-3-5-14(6-4-13)23-10-17-20-21-23/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: OJBYTHAIGANOAY-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}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: 3,5-dimethyl-7-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4011325
• LogD (pH = 7.4): -0.4006692
• Log P: -0.4006633
• Molar Refractivity: 94.8139 cm^3
• Polarizability: 34.509468 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.29
• LOG S: -2.73
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 3