2-hydroxy-4-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 464275
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1c(N2CC(CNC(=O)c3c(cc(cc3)OC)O)CC2)cnn(c1=O)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O4/c1-21-17(24)7-13(10-20-21)22-6-5-12(11-22)9-19-18(25)15-4-3-14(26-2)8-16(15)23/h3-4,7-8,10,12,23H,5-6,9,11H2,1-2H3,(H,19,25)
• InChIKey: OIVQMLUFRMZMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.108235
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.73181576
• LogD (pH = 7.4): 0.6558741
• Log P: 0.7328775
• Molar Refractivity: 98.6102 cm^3
• Polarizability: 36.13569 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.04
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5