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

• ChemBase ID: 441113
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c1c(N2CC(CNC(=O)c3c(Cl)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccccc1Cl)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H19ClN4O2/c1-21-16(23)8-13(10-20-21)22-7-6-12(11-22)9-19-17(24)14-4-2-3-5-15(14)18/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,19,24)
• InChIKey: JBVJHMOIRHWYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.148158
• LogD (pH = 7.4): 1.1481584
• Log P: 1.1481588
• Molar Refractivity: 94.9709 cm^3
• Polarizability: 34.879116 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.5
• LOG S: -2.16
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4