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

• ChemBase ID: 320698
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(nc(on1)CCNC(=O)c1cn(nc1)C(C)C)c1ncccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H18N6O2/c1-11(2)22-10-12(9-19-22)16(23)18-8-6-14-20-15(21-24-14)13-5-3-4-7-17-13/h3-5,7,9-11H,6,8H2,1-2H3,(H,18,23)
• InChIKey: BAMAYQXYNBSLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.411971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5015819
• LogD (pH = 7.4): 1.5015936
• Log P: 1.5015941
• Molar Refractivity: 110.2412 cm^3
• Polarizability: 33.23483 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.99
• LOG S: -2.42
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6