N-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine-4-carboxamide

• ChemBase ID: 548077
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H19N7O/c25-17(13-1-3-18-4-2-13)21-7-9-23-8-6-20-16(23)15-11-14-12-19-5-10-24(14)22-15/h1-4,6,8,11,19H,5,7,9-10,12H2,(H,21,25)
• InChIKey: PVDXRTIEDMDRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]pyridine-4-carboxamide
• Synonyms: N-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.501249
• LogD (pH = 7.4): -0.6861829
• Log P: -0.11787769
• Molar Refractivity: 114.6062 cm^3
• Polarizability: 35.68526 Å^3
• Polar Surface Area: 89.66 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: -1.92
• LOG S: -1.33
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5