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

• ChemBase ID: 738102
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C18H19N5O/c1-2-15-17-8-5-9-21(17)10-11-22(15)18(24)14-6-3-4-7-16(14)23-13-19-12-20-23/h3-9,12-13,15H,2,10-11H2,1H3
• InChIKey: GFPVUXOFHOPPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1,2,4-triazole
• Synonyms: 1-ethyl-2-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3860476
• LogD (pH = 7.4): 2.3861427
• Log P: 2.386144
• Molar Refractivity: 93.585 cm^3
• Polarizability: 35.133694 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.37
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3