2-[(2,3-dihydro-1-benzothiophen-2-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 837266
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c12n(nc(c1)CNC(=O)C1Sc3c(C1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H23N5O2S/c1-22(2)19(26)23-7-8-24-15(12-23)10-14(21-24)11-20-18(25)17-9-13-5-3-4-6-16(13)27-17/h3-6,10,17H,7-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: XCPOVVORPKFIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dihydro-1-benzothiophen-2-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-[(2,3-dihydro-1-benzothiophen-2-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-{[(2,3-dihydro-1-benzothien-2-ylcarbonyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.511247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70104194
• LogD (pH = 7.4): 0.70106894
• Log P: 0.7010696
• Molar Refractivity: 117.0092 cm^3
• Polarizability: 40.29892 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.44
• LOG S: -2.39
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3