2-[(3-methoxyphenyl)sulfanyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase ID: 734548
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n12nc(cc1CNCC2)CNC(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H20N4O2S/c1-22-14-3-2-4-15(8-14)23-11-16(21)18-9-12-7-13-10-17-5-6-20(13)19-12/h2-4,7-8,17H,5-6,9-11H2,1H3,(H,18,21)
• InChIKey: SEDXFCHAZPRMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5271327
• LogD (pH = 7.4): 0.1411945
• Log P: 0.56780463
• Molar Refractivity: 102.3815 cm^3
• Polarizability: 35.2703 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -2.99
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6