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

• ChemBase ID: 352034
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H20N6O/c25-18(16-11-15-12-19-8-10-24(15)22-16)21-17(13-23-9-4-7-20-23)14-5-2-1-3-6-14/h1-7,9,11,17,19H,8,10,12-13H2,(H,21,25)
• InChIKey: ZLNHNACNAMECLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.116603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5272804
• LogD (pH = 7.4): 0.964396
• Log P: 1.1819187
• Molar Refractivity: 116.9962 cm^3
• Polarizability: 35.89833 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.41
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5