N-[(5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase ID: 345103
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1oc(cc1)SC1CCCCC1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-15(25)21-12-16-11-17-13-23(9-10-24(17)22-16)14-18-7-8-20(26-18)27-19-5-3-2-4-6-19/h7-8,11,19H,2-6,9-10,12-14H2,1H3,(H,21,25)
• InChIKey: OOJFLCRMBXAABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC Traditional name: N-[(5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• Synonyms: N-[(5-{[5-(cyclohexylthio)-2-furyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8906054
• LogD (pH = 7.4): 2.2050807
• Log P: 2.2110083
• Molar Refractivity: 118.9359 cm^3
• Polarizability: 41.795643 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.52
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6