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

• ChemBase ID: 845288
• Molecular Formular: C22H19ClN4O3
• Molecular Mass: 422.86426
• Monoisotopic Mass: 422.11456817
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H19ClN4O3/c1-26-20(28)9-8-19(25-26)22(30)27-11-10-14-6-7-16(12-15(14)13-27)24-21(29)17-4-2-3-5-18(17)23/h2-9,12H,10-11,13H2,1H3,(H,24,29)
• InChIKey: BUDHUACVEIGQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9870732
• LogD (pH = 7.4): 2.9870725
• Log P: 2.9870732
• Molar Refractivity: 117.0051 cm^3
• Polarizability: 42.867035 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -6.67
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3