N-benzyl-1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-sulfonamide

• ChemBase ID: 650654
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: S(=O)(=O)(N1C(c2n(CC1)ccc2)CC)NCc1ccccc1
• Canonical SMILES: CCC1c2cccn2CCN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H21N3O2S/c1-2-15-16-9-6-10-18(16)11-12-19(15)22(20,21)17-13-14-7-4-3-5-8-14/h3-10,15,17H,2,11-13H2,1H3
• InChIKey: WAXNPAZKGWJFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-sulfonamide
• IUPAC Traditional name: N-benzyl-1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-sulfonamide
• Synonyms: N-benzyl-1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.648751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1198015
• LogD (pH = 7.4): 2.1195874
• Log P: 2.1198044
• Molar Refractivity: 87.2637 cm^3
• Polarizability: 34.778385 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.97
• LOG S: -4.07
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3