3-(3-fluorophenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 625464
• Molecular Formular: C19H15FN6O2
• Molecular Mass: 378.3598032
• Monoisotopic Mass: 378.12405197
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H15FN6O2/c20-13-5-3-4-12(10-13)17-14(11-23-25-17)19(27)22-9-7-16-24-18(26-28-16)15-6-1-2-8-21-15/h1-6,8,10-11H,7,9H2,(H,22,27)(H,23,25)
• InChIKey: QLRKJIFPKXZLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.8967667
• Molar Refractivity: 110.8384 cm^3
• Polarizability: 38.381023 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.693742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.896716
• LogD (pH = 7.4): 2.8945823

供应商提供(Chembridge)

• Log P: 1.89
• LOG S: -3.57
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2