N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase ID: 428820
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)C(=O)NC(c2n(ncc2)C)COC)Cc2c(CC1)cccc2
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4O3/c1-21-16(7-9-19-21)15(12-25-2)20-17(23)18(24)22-10-8-13-5-3-4-6-14(13)11-22/h3-7,9,15H,8,10-12H2,1-2H3,(H,20,23)
• InChIKey: IADVWCUDJVZVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-oxoacetamide
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.76746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.642778
• LogD (pH = 7.4): 0.6428611
• Log P: 0.6428789
• Molar Refractivity: 104.8025 cm^3
• Polarizability: 35.621586 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.15
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5