2-[2-(cyclopropylcarbamoyl)ethyl]-N-(thiophen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 715657
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)NCc1sccc1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)NCc1cccs1
• InChI: InChI=1S/C18H23N5O2S/c24-17(20-13-3-4-13)6-5-14-10-15-12-22(7-8-23(15)21-14)18(25)19-11-16-2-1-9-26-16/h1-2,9-10,13H,3-8,11-12H2,(H,19,25)(H,20,24)
• InChIKey: JGCUTRBXDLQCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyclopropylcarbamoyl)ethyl]-N-(thiophen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-[2-(cyclopropylcarbamoyl)ethyl]-N-(thiophen-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-[3-(cyclopropylamino)-3-oxopropyl]-N-(2-thienylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6838412
• LogD (pH = 7.4): 0.68388844
• Log P: 0.6838891
• Molar Refractivity: 110.1746 cm^3
• Polarizability: 37.78787 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.31
• LOG S: -2.97
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6