4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 838082
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCCS(=O)(=O)N
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C13H21N3O3S/c1-2-11-12-5-3-7-15(12)8-9-16(11)13(17)6-4-10-20(14,18)19/h3,5,7,11H,2,4,6,8-10H2,1H3,(H2,14,18,19)
• InChIKey: VYHYTZAZBUIMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.023387054
• LogD (pH = 7.4): -0.02340588
• Log P: -0.023386635
• Molar Refractivity: 76.4647 cm^3
• Polarizability: 30.446213 Å^3
• Polar Surface Area: 85.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.53
• Polar Surface Area: 85.4 Å^2
• Rotatable Bonds: 5