N-[(5-ethylpyridin-2-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 684808
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H23N5O2/c1-2-14-5-6-15(19-10-14)11-20-17(24)13-23-18(25)9-16(12-21-23)22-7-3-4-8-22/h5-6,9-10,12H,2-4,7-8,11,13H2,1H3,(H,20,24)
• InChIKey: NRULEEWECPNXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-[(5-ethyl-2-pyridinyl)methyl]-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.617167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3994801
• LogD (pH = 7.4): 0.44843882
• Log P: 0.44910327
• Molar Refractivity: 96.472 cm^3
• Polarizability: 35.890167 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -1.58
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6