2-{[3-(ethylsulfanyl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 706499
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: c12n(nc(c1)CNC(=O)CCSCC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCSCCC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-4-23-8-5-14(21)16-10-12-9-13-11-19(15(22)18(2)3)6-7-20(13)17-12/h9H,4-8,10-11H2,1-3H3,(H,16,21)
• InChIKey: UZDUDVTZDLFQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(ethylsulfanyl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[3-(ethylsulfanyl)propanamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-({[3-(ethylthio)propanoyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3643055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23108767
• LogD (pH = 7.4): -0.23106039
• Log P: -0.23106003
• Molar Refractivity: 103.4279 cm^3
• Polarizability: 35.153965 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.36
• LOG S: -2.68
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6