methyl 5-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 654886
• Molecular Formular: C16H15N7O3
• Molecular Mass: 353.3354
• Monoisotopic Mass: 353.12363738
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc(n3cnnc3)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C16H15N7O3/c1-26-16(25)13-7-11-8-21(5-6-23(11)20-13)15(24)12-3-2-4-14(19-12)22-9-17-18-10-22/h2-4,7,9-10H,5-6,8H2,1H3
• InChIKey: PJLKDQGVCDEYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.07337878
• LogD (pH = 7.4): -0.07327814
• Log P: -0.073276855
• Molar Refractivity: 113.9568 cm^3
• Polarizability: 33.572723 Å^3
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.04
• LOG S: -2.2
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 4