2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 532375
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: c1(nc(sc1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1csc(n1)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H17N5OS/c23-16(15-11-24-17(20-15)12-4-2-1-3-5-12)19-9-13-8-14-10-18-6-7-22(14)21-13/h1-5,8,11,18H,6-7,9-10H2,(H,19,23)
• InChIKey: WDRJRFOQZXOQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.656284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43731815
• LogD (pH = 7.4): 1.2310053
• Log P: 1.6576056
• Molar Refractivity: 114.1214 cm^3
• Polarizability: 35.71168 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.58
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4