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)phenoxy]ethan-1-one

• ChemBase ID: 855940
• Molecular Formular: C16H18N8O2
• Molecular Mass: 354.36652
• Monoisotopic Mass: 354.15527186
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)COc1ccc(n2nnnc2)cc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H18N8O2/c1-11-7-22(8-15-19-18-12(2)24(11)15)16(25)9-26-14-5-3-13(4-6-14)23-10-17-20-21-23/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: RZPPCMQGORIOSP-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)phenoxy]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)phenoxy]ethanone
• Synonyms: 3,5-dimethyl-7-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.498104
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.7185687
• LogD (pH = 7.4): -0.71810544
• Log P: -0.71809953
• Molar Refractivity: 96.0541 cm^3
• Polarizability: 35.22021 Å^3
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.6
• LOG S: -2.58
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4