N-(adamantan-2-ylmethyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase ID: 464421
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1[nH]c(=O)ccc1CCC(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(CCc1ccc(=O)[nH]n1)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C18H25N3O2/c22-17(3-1-15-2-4-18(23)21-20-15)19-10-16-13-6-11-5-12(8-13)9-14(16)7-11/h2,4,11-14,16H,1,3,5-10H2,(H,19,22)(H,21,23)
• InChIKey: SKSGVQNLPYDHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-ylmethyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC Traditional name: N-(adamantan-2-ylmethyl)-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• Synonyms: N-(2-adamantylmethyl)-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2796023
• LogD (pH = 7.4): 1.279303
• Log P: 1.2796065
• Molar Refractivity: 88.3846 cm^3
• Polarizability: 33.879974 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -3.9
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5