N-(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase ID: 316140
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: N1(C(=O)c2ccc(NS(=O)(=O)CC)cc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc(cc1)NS(=O)(=O)CC
• InChI: InChI=1S/C18H23N3O3S/c1-3-16-17-6-5-11-20(17)12-13-21(16)18(22)14-7-9-15(10-8-14)19-25(23,24)4-2/h5-11,16,19H,3-4,12-13H2,1-2H3
• InChIKey: DZBCMVGBAVWNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)ethanesulfonamide
• Synonyms: N-{4-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]phenyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.184542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8689018
• LogD (pH = 7.4): 1.8627195
• Log P: 1.8689815
• Molar Refractivity: 97.6048 cm^3
• Polarizability: 37.938602 Å^3
• Polar Surface Area: 71.41 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: 2.73
• LOG S: -4.17
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4