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

• ChemBase ID: 658988
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c3ncn[nH]3)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C17H16N6O3/c1-26-17(25)14-8-11-9-22(6-7-23(11)21-14)16(24)13-5-3-2-4-12(13)15-18-10-19-20-15/h2-5,8,10H,6-7,9H2,1H3,(H,18,19,20)
• InChIKey: CIAPOYWDIJRARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(2H-1,2,4-triazol-3-yl)benzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.120578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0027238
• LogD (pH = 7.4): 0.93017054
• Log P: 1.0038095
• Molar Refractivity: 115.9707 cm^3
• Polarizability: 35.04706 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -2.84
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 4