2-chloro-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 678675
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: n1c(onc1CCC)C(NC(=O)c1cc(n2nccc2)ccc1Cl)C
• Canonical SMILES: CCCc1noc(n1)C(NC(=O)c1cc(ccc1Cl)n1cccn1)C
• InChI: InChI=1S/C17H18ClN5O2/c1-3-5-15-21-17(25-22-15)11(2)20-16(24)13-10-12(6-7-14(13)18)23-9-4-8-19-23/h4,6-11H,3,5H2,1-2H3,(H,20,24)
• InChIKey: VSINXHQKLNLYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(pyrazol-1-yl)benzamide
• Synonyms: 2-chloro-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.56
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.03

JChem

• Molar Refractivity: 96.1015 cm^3
• Polarizability: 35.991318 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.412075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3632615
• LogD (pH = 7.4): 3.3633175
• Log P: 3.3633184