3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase ID: 638385
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)CCc1n[nH]c(=O)cc1)C
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H19N5O2/c1-13(14-11-19-23(12-14)16-5-3-2-4-6-16)20-17(24)9-7-15-8-10-18(25)22-21-15/h2-6,8,10-13H,7,9H2,1H3,(H,20,24)(H,22,25)
• InChIKey: JXZBVPSSFGSDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(6-oxo-1H-pyridazin-3-yl)-N-[1-(1-phenylpyrazol-4-yl)ethyl]propanamide
• Synonyms: 3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1715313
• LogD (pH = 7.4): 1.1712613
• Log P: 1.1715652
• Molar Refractivity: 95.4427 cm^3
• Polarizability: 36.15064 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -4.68
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6