N-cycloheptyl-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase ID: 723894
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)NC2CCCCCC2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)NC1CCCCCC1
• InChI: InChI=1S/C17H27N5O2/c1-20-16(23)12-15(13-18-20)21-8-10-22(11-9-21)17(24)19-14-6-4-2-3-5-7-14/h12-14H,2-11H2,1H3,(H,19,24)
• InChIKey: TWQZUNKGGXTTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-cycloheptyl-4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carboxamide
• Synonyms: N-cycloheptyl-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8103088
• LogD (pH = 7.4): 0.81031007
• Log P: 0.81031007
• Molar Refractivity: 94.0617 cm^3
• Polarizability: 35.05952 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.64
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2