N-phenyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 579912
• Molecular Formular: C16H16N8O2
• Molecular Mass: 352.35064
• Monoisotopic Mass: 352.13962179
• SMILES: c1(nn2c(c1)CN(C(=O)Cn1nnnc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C16H16N8O2/c25-15(10-23-11-17-20-21-23)22-6-7-24-13(9-22)8-14(19-24)16(26)18-12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2,(H,18,26)
• InChIKey: ZJTRVJMBYXSWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-phenyl-5-(1H-tetrazol-1-ylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15035158
• LogD (pH = 7.4): -0.15035392
• Log P: -0.15035099
• Molar Refractivity: 117.8208 cm^3
• Polarizability: 34.199707 Å^3
• Polar Surface Area: 110.83 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: 0.16
• LOG S: -3.21
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 4