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

• ChemBase ID: 430222
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H19N5O/c1-2-15-16-8-5-9-22(16)10-11-23(15)18(24)14-7-4-3-6-13(14)17-19-12-20-21-17/h3-9,12,15H,2,10-11H2,1H3,(H,19,20,21)
• InChIKey: GHMPRIGIXBZHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.821879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.802785
• LogD (pH = 7.4): 2.7871938
• Log P: 2.8030267
• Molar Refractivity: 104.3218 cm^3
• Polarizability: 35.14009 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.23
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3