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

• ChemBase ID: 841449
• Molecular Formular: C17H17N7O2S
• Molecular Mass: 383.42758
• Monoisotopic Mass: 383.11644382
• SMILES: c1(nn2c(c1)CN(C(=O)CSc1nc[nH]n1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CSc1nc[nH]n1
• InChI: InChI=1S/C17H17N7O2S/c25-15(10-27-17-18-11-19-21-17)23-6-7-24-13(9-23)8-14(22-24)16(26)20-12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2,(H,20,26)(H,18,19,21)
• InChIKey: WGMDFTBOKBHFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.061718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0833929
• LogD (pH = 7.4): 1.0743468
• Log P: 1.0835167
• Molar Refractivity: 116.0582 cm^3
• Polarizability: 38.107174 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -2.65
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 5