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

• ChemBase ID: 431801
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c12n(nc(c1)CNC(=O)c1cc(sc1)CC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCc1scc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O2S/c1-4-15-7-12(11-25-15)16(23)18-9-13-8-14-10-21(17(24)20(2)3)5-6-22(14)19-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,23)
• InChIKey: CAFUFPFKUHXDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-ethylthiophen-3-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[(5-ethylthiophen-3-yl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-({[(5-ethyl-3-thienyl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.920459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1827849
• LogD (pH = 7.4): 1.1828122
• Log P: 1.1828126
• Molar Refractivity: 108.9055 cm^3
• Polarizability: 36.396362 Å^3
• Polar Surface Area: 70.47 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: 1.21
• LOG S: -2.87
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4