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

• ChemBase ID: 447175
• Molecular Formular: C10H14N8O
• Molecular Mass: 262.27116
• Monoisotopic Mass: 262.12905711
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cn1nnnc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cn1cnnn1
• InChI: InChI=1S/C10H14N8O/c1-7-3-16(4-9-13-12-8(2)18(7)9)10(19)5-17-6-11-14-15-17/h6-7H,3-5H2,1-2H3
• InChIKey: IYIPWUFSVALDAA-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-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 3,5-dimethyl-7-(1H-tetrazol-1-ylacetyl)-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): -2.2188559
• LogD (pH = 7.4): -2.2183926
• Log P: -2.2183867
• Molar Refractivity: 80.1326 cm^3
• Polarizability: 24.372318 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.43
• LOG S: -1.2
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 2