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

• ChemBase ID: 769825
• Molecular Formular: C16H14N6O2S
• Molecular Mass: 354.38636
• Monoisotopic Mass: 354.08989472
• SMILES: c1(nn2c(c1)CN(C(=O)c1nnsc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1csnn1)Nc1ccccc1
• InChI: InChI=1S/C16H14N6O2S/c23-15(17-11-4-2-1-3-5-11)13-8-12-9-21(6-7-22(12)19-13)16(24)14-10-25-20-18-14/h1-5,8,10H,6-7,9H2,(H,17,23)
• InChIKey: KASGUJZYHMWYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.548344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6243701
• LogD (pH = 7.4): 1.6243677
• Log P: 1.6243707
• Molar Refractivity: 105.4418 cm^3
• Polarizability: 34.028713 Å^3
• Polar Surface Area: 93.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.23
• Polar Surface Area: 93.01 Å^2