5-acetyl-N-[2-(3-methylthiophen-2-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 694781
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C16H20N4O2S/c1-11-4-8-23-15(11)3-5-17-16(22)14-9-13-10-19(12(2)21)6-7-20(13)18-14/h4,8-9H,3,5-7,10H2,1-2H3,(H,17,22)
• InChIKey: UTOSJLYMJJPINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[2-(3-methylthiophen-2-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[2-(3-methylthiophen-2-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-acetyl-N-[2-(3-methyl-2-thienyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.217476
• LogD (pH = 7.4): 1.2174768
• Log P: 1.217477
• Molar Refractivity: 100.696 cm^3
• Polarizability: 33.40792 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.38
• LOG S: -1.95
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4