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

• ChemBase ID: 485470
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1c(N2CC(CNC(=O)c3cc(c(cc3)O)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-7-14(3-4-16(12)23)18(25)19-9-13-5-6-22(11-13)15-8-17(24)21(2)20-10-15/h3-4,7-8,10,13,23H,5-6,9,11H2,1-2H3,(H,19,25)
• InChIKey: AIJWWFDFZYYTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.844937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7537738
• LogD (pH = 7.4): 0.7387476
• Log P: 0.75397015
• Molar Refractivity: 97.1882 cm^3
• Polarizability: 35.351166 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -1.48
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4