2-(4-ethoxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 716279
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1c(N2CC(CNC(=O)Cc3ccc(cc3)OCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-27-18-6-4-15(5-7-18)10-19(25)21-12-16-8-9-24(14-16)17-11-20(26)23(2)22-13-17/h4-7,11,13,16H,3,8-10,12,14H2,1-2H3,(H,21,25)
• InChIKey: GAZAEJWQZOKWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• Synonyms: 2-(4-ethoxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.569127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7234146
• LogD (pH = 7.4): 0.7234161
• Log P: 0.72341615
• Molar Refractivity: 105.4293 cm^3
• Polarizability: 39.37882 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.29
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7