3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 747254
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2n(c(nn2)C)C(C1)C
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C15H19N5O2/c1-9-7-19(8-13-17-16-10(2)20(9)13)15(21)14-11-5-3-4-6-12(11)22-18-14/h9H,3-8H2,1-2H3
• InChIKey: ZQPQRCUYIWJDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3,5-dimethyl-7-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 0.54802155
• LogD (pH = 7.4): 0.5484847
• Log P: 0.5484906
• Molar Refractivity: 82.4113 cm^3
• Polarizability: 29.653023 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.67
• LOG S: -2.14
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 1