2-chloro-N-[2-(pyridazine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase ID: 514797
• Molecular Formular: C21H17ClN4O2
• Molecular Mass: 392.83828
• Monoisotopic Mass: 392.10400348
• SMILES: N1(C(=O)c2cnncc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)c1ccnnc1
• InChI: InChI=1S/C21H17ClN4O2/c22-19-4-2-1-3-18(19)20(27)25-17-6-5-14-8-10-26(13-16(14)11-17)21(28)15-7-9-23-24-12-15/h1-7,9,11-12H,8,10,13H2,(H,25,27)
• InChIKey: ZMDUQLKBSNYMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(pyridazine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(pyridazine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-chloro-N-[2-(pyridazin-4-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5340805
• LogD (pH = 7.4): 2.5340862
• Log P: 2.534087
• Molar Refractivity: 110.8967 cm^3
• Polarizability: 40.271317 Å^3
• Polar Surface Area: 75.19 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: 0.42
• LOG S: -2.42
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3