2-[2-(1H-1,2,3-triazole-5-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine

• ChemBase ID: 346361
• Molecular Formular: C15H14N6O
• Molecular Mass: 294.31126
• Monoisotopic Mass: 294.1229091
• SMILES: N1(C(=O)c2[nH]nnc2)C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1c1ccccn1)ccc2)c1[nH]nnc1
• InChI: InChI=1S/C15H14N6O/c22-15(12-10-17-19-18-12)21-9-8-20-7-3-5-13(20)14(21)11-4-1-2-6-16-11/h1-7,10,14H,8-9H2,(H,17,18,19)
• InChIKey: XBONDJJHUOALOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-1,2,3-triazole-5-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• IUPAC Traditional name: 2-[2-(3H-1,2,3-triazole-4-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• Synonyms: 1-(2-pyridinyl)-2-(1H-1,2,3-triazol-5-ylcarbonyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.5939088
• LogD (pH = 7.4): -0.4484434
• Log P: 0.69128585
• Molar Refractivity: 80.7071 cm^3
• Polarizability: 29.914186 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.115782
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.01
• LOG S: -1.36
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4