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

• ChemBase ID: 451030
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: c1c(N2CC(CNC(=O)CCc3c(Cl)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCc1ccccc1Cl)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-23-19(26)10-16(12-22-23)24-9-8-14(13-24)11-21-18(25)7-6-15-4-2-3-5-17(15)20/h2-5,10,12,14H,6-9,11,13H2,1H3,(H,21,25)
• InChIKey: DSTKWADQQZAZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• Synonyms: 3-(2-chlorophenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.078093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5728914
• LogD (pH = 7.4): 1.5728928
• Log P: 1.5728928
• Molar Refractivity: 103.6233 cm^3
• Polarizability: 38.74137 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -3.33
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6