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

• ChemBase ID: 435545
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1c(N2CC(CNC(=O)Cc3c(O)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(Cc1ccccc1O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O3/c1-21-18(25)9-15(11-20-21)22-7-6-13(12-22)10-19-17(24)8-14-4-2-3-5-16(14)23/h2-5,9,11,13,23H,6-8,10,12H2,1H3,(H,19,24)
• InChIKey: HCXNSRBNTVNLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22064213
• LogD (pH = 7.4): 0.21514021
• Log P: 0.22071412
• Molar Refractivity: 96.1984 cm^3
• Polarizability: 35.635868 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: -1.8
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5