N-[1-(naphthalen-2-ylmethyl)azepan-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 605415
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1=C(C(=O)NC2CN(Cc3cc4c(cc3)cccc4)CCCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1CCCCN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-11-10-20(24-25-21)22(28)23-19-7-3-4-12-26(15-19)14-16-8-9-17-5-1-2-6-18(17)13-16/h1-2,5-6,8-9,13,19H,3-4,7,10-12,14-15H2,(H,23,28)(H,25,27)
• InChIKey: OJBASZDPRWJJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(naphthalen-2-ylmethyl)azepan-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[1-(naphthalen-2-ylmethyl)azepan-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[1-(2-naphthylmethyl)azepan-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6426115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40743986
• LogD (pH = 7.4): 1.3064097
• Log P: 2.5967555
• Molar Refractivity: 108.7753 cm^3
• Polarizability: 43.14686 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -3.22
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4