2-fluoro-N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 537999
• Molecular Formular: C20H20FN5O3
• Molecular Mass: 397.4029032
• Monoisotopic Mass: 397.15501775
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1F)NCCCOc1cccnc1
• InChI: InChI=1S/C20H20FN5O3/c21-18-7-2-1-6-17(18)20(28)25-15-11-24-26(13-15)14-19(27)23-9-4-10-29-16-5-3-8-22-12-16/h1-3,5-8,11-13H,4,9-10,14H2,(H,23,27)(H,25,28)
• InChIKey: CIWVZDFUXMQLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide
• IUPAC Traditional name: 2-fluoro-N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)pyrazol-4-yl]benzamide
• Synonyms: 2-fluoro-N-[1-(2-oxo-2-{[3-(3-pyridinyloxy)propyl]amino}ethyl)-1H-pyrazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.94687146
• LogD (pH = 7.4): 1.0157727
• Log P: 1.0167463
• Molar Refractivity: 116.7755 cm^3
• Polarizability: 39.26894 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.6
• LOG S: -4.38
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9