{[5-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(ethyl)methylamine

• ChemBase ID: 793101
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c12n(nc(c1)CN(CC)C)CCN(C(=O)C1Sc3c(C1)cccc3)C2
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)C1Cc2c(S1)cccc2)C
• InChI: InChI=1S/C19H24N4OS/c1-3-21(2)12-15-11-16-13-22(8-9-23(16)20-15)19(24)18-10-14-6-4-5-7-17(14)25-18/h4-7,11,18H,3,8-10,12-13H2,1-2H3
• InChIKey: WISNAVHAIROYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(ethyl)methylamine
• IUPAC Traditional name: {[5-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(ethyl)methylamine
• Synonyms: N-{[5-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.366175
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0010878546
• LogD (pH = 7.4): 1.6147364
• Log P: 1.9408526
• Molar Refractivity: 113.9132 cm^3
• Polarizability: 39.46011 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -3.29
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4