1-(3-{[1,2,4]triazolo[4,3-a]pyrazin-3-yl}-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 399352
• Molecular Formular: C15H11N5O
• Molecular Mass: 277.28074
• Monoisotopic Mass: 277.09636
• SMILES: c1(c2n3c(nn2)cncc3)cn(c2c1cccc2)C(=O)C
• Canonical SMILES: CC(=O)n1cc(c2c1cccc2)c1nnc2n1ccnc2
• InChI: InChI=1S/C15H11N5O/c1-10(21)20-9-12(11-4-2-3-5-13(11)20)15-18-17-14-8-16-6-7-19(14)15/h2-9H,1H3
• InChIKey: AUZQHVWSPOCEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[1,2,4]triazolo[4,3-a]pyrazin-3-yl}-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[1,2,4]triazolo[4,3-a]pyrazin-3-yl}indol-1-yl)ethanone
• Synonyms: 3-(1-acetyl-1H-indol-3-yl)[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.883959
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.024727216
• LogD (pH = 7.4): 0.024766192
• Log P: 0.02476669
• Molar Refractivity: 89.4541 cm^3
• Polarizability: 30.743631 Å^3
• Polar Surface Area: 65.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.41
• LOG S: -3.54
• Polar Surface Area: 65.08 Å^2
• Rotatable Bonds: 1