2-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 368742
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C19H18N4O2/c24-18(13-23-19(25)17-7-4-10-22(17)14-20-23)21-11-8-16(9-12-21)15-5-2-1-3-6-15/h1-8,10,14H,9,11-13H2
• InChIKey: OHDWWFCDLCDGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-[2-oxo-2-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)ethyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.568347
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2080908
• LogD (pH = 7.4): 1.2082331
• Log P: 1.2082349
• Molar Refractivity: 95.3837 cm^3
• Polarizability: 35.506424 Å^3
• Polar Surface Area: 57.91 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: 1.73
• LOG S: -3.12
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3