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

• ChemBase ID: 760539
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(n2ncnc2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H18N6O2/c1-25-17(24)16-8-15-10-21(6-7-22(15)20-16)9-13-2-4-14(5-3-13)23-12-18-11-19-23/h2-5,8,11-12H,6-7,9-10H2,1H3
• InChIKey: DDRREZIHHTXJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.107976235
• LogD (pH = 7.4): 1.2577751
• Log P: 1.4040781
• Molar Refractivity: 105.2143 cm^3
• Polarizability: 35.445953 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.94
• LOG S: -2.31
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 5