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

• ChemBase ID: 781920
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCc1n(ncc1)C)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCc1ccnn1C
• InChI: InChI=1S/C14H20N6O/c1-10-8-19(9-13-17-16-11(2)20(10)13)14(21)5-4-12-6-7-15-18(12)3/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: VZWVUVPXPWEHRF-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}-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-(2-methylpyrazol-3-yl)propan-1-one
• Synonyms: 3,5-dimethyl-7-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-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): -0.80215365
• LogD (pH = 7.4): -0.8015726
• Log P: -0.80156523
• Molar Refractivity: 91.4149 cm^3
• Polarizability: 29.595776 Å^3
• Polar Surface Area: 68.84 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: -0.76
• LOG S: -1.96
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3