N-phenyl-5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 605247
• Molecular Formular: C16H15N7O2
• Molecular Mass: 337.336
• Monoisotopic Mass: 337.12872276
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncn[nH]1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1ncn[nH]1)Nc1ccccc1
• InChI: InChI=1S/C16H15N7O2/c24-15(19-11-4-2-1-3-5-11)13-8-12-9-22(6-7-23(12)21-13)16(25)14-17-10-18-20-14/h1-5,8,10H,6-7,9H2,(H,19,24)(H,17,18,20)
• InChIKey: JNCKBOXCKCDMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.157622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56096894
• LogD (pH = 7.4): -0.46707278
• Log P: 0.644992
• Molar Refractivity: 103.8545 cm^3
• Polarizability: 32.997047 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -3.15
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 3