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

• ChemBase ID: 701155
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1c(N2CC(CNC(=O)c3ccc(cc3)CC)CC2)cnn(c1=O)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-14-4-6-16(7-5-14)19(25)20-11-15-8-9-23(13-15)17-10-18(24)22(2)21-12-17/h4-7,10,12,15H,3,8-9,11,13H2,1-2H3,(H,20,25)
• InChIKey: RTUUMQKWVOIXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.212525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.502103
• LogD (pH = 7.4): 1.502104
• Log P: 1.5021042
• Molar Refractivity: 99.8083 cm^3
• Polarizability: 36.559925 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.81
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5