2-(2-fluorophenyl)-N-[2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide

• ChemBase ID: 330418
• Molecular Formular: C23H21FN4O3
• Molecular Mass: 420.4362432
• Monoisotopic Mass: 420.15976877
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C23H21FN4O3/c1-27-22(30)9-8-20(26-27)23(31)28-11-10-15-6-7-18(12-17(15)14-28)25-21(29)13-16-4-2-3-5-19(16)24/h2-9,12H,10-11,13-14H2,1H3,(H,25,29)
• InChIKey: BZFLONBJVSVYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-[2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-[2-(1-methyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
• Synonyms: 2-(2-fluorophenyl)-N-{2-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.873463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5058959
• LogD (pH = 7.4): 2.5058956
• Log P: 2.5058959
• Molar Refractivity: 116.4681 cm^3
• Polarizability: 42.511093 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -6.85
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4