N,N-dimethyl-2-[({5-[(methylsulfanyl)methyl]furan-2-yl}formamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 866133
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)CSC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-20(2)17(24)21-6-7-22-13(10-21)8-12(19-22)9-18-16(23)15-5-4-14(25-15)11-26-3/h4-5,8H,6-7,9-11H2,1-3H3,(H,18,23)
• InChIKey: PORBQSFQZLDCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[({5-[(methylsulfanyl)methyl]furan-2-yl}formamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-[({5-[(methylsulfanyl)methyl]furan-2-yl}formamido)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: N,N-dimethyl-2-[({5-[(methylthio)methyl]-2-furoyl}amino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.737322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.007282654
• LogD (pH = 7.4): 0.0073097455
• Log P: 0.0073102703
• Molar Refractivity: 112.1373 cm^3
• Polarizability: 37.756447 Å^3
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.31
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 5