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

• ChemBase ID: 528476
• Molecular Formular: C16H15N7O3
• Molecular Mass: 353.3354
• Monoisotopic Mass: 353.12363738
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(n3cnnc3)ncc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C16H15N7O3/c1-26-16(25)13-7-12-8-21(4-5-23(12)20-13)15(24)11-2-3-17-14(6-11)22-9-18-19-10-22/h2-3,6-7,9-10H,4-5,8H2,1H3
• InChIKey: LEXBRCSTYFDVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.45943287
• LogD (pH = 7.4): -0.45913103
• Log P: -0.4591272
• Molar Refractivity: 114.3288 cm^3
• Polarizability: 33.567905 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