N'-(2-fluorophenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}ethanediamide

• ChemBase ID: 837595
• Molecular Formular: C18H20FN5O3
• Molecular Mass: 373.3815032
• Monoisotopic Mass: 373.15501775
• SMILES: c1c(N2CC(CNC(=O)C(=O)Nc3c(F)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)Nc1ccccc1F
• InChI: InChI=1S/C18H20FN5O3/c1-23-16(25)8-13(10-21-23)24-7-6-12(11-24)9-20-17(26)18(27)22-15-5-3-2-4-14(15)19/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,20,26)(H,22,27)
• InChIKey: SCJDXEZWJSBLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-fluorophenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}ethanediamide
• IUPAC Traditional name: N'-(2-fluorophenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}ethanediamide
• Synonyms: N-(2-fluorophenyl)-N'-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.062328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22652544
• LogD (pH = 7.4): 0.22564146
• Log P: 0.2265376
• Molar Refractivity: 99.7842 cm^3
• Polarizability: 35.98754 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -3.14
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5