1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase ID: 761903
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C15H21N5OS/c1-3-11-12-6-5-7-19(12)8-9-20(11)14(21)10-22-15-16-13(4-2)17-18-15/h5-7,11H,3-4,8-10H2,1-2H3,(H,16,17,18)
• InChIKey: RACOJHJGGLJJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: 1-ethyl-2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.593563
• LogD (pH = 7.4): 2.5382276
• Log P: 2.5943298
• Molar Refractivity: 89.3702 cm^3
• Polarizability: 33.61223 Å^3
• Polar Surface Area: 66.81 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: 2.41
• LOG S: -3.59
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5