6-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,3-benzothiazole

• ChemBase ID: 586700
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: N1(C(=O)c2cc3scnc3cc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C17H17N3OS/c1-2-14-15-4-3-7-19(15)8-9-20(14)17(21)12-5-6-13-16(10-12)22-11-18-13/h3-7,10-11,14H,2,8-9H2,1H3
• InChIKey: JDSVAJFWNDBOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,3-benzothiazole
• IUPAC Traditional name: 6-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,3-benzothiazole
• Synonyms: 6-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1269982
• LogD (pH = 7.4): 3.1270702
• Log P: 3.1270711
• Molar Refractivity: 87.1199 cm^3
• Polarizability: 34.233925 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -3.88
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2