N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 767409
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: n1c(onc1CC)C(NC(=O)c1c(c(nc2c1cc(cc2)C)c1c[nH]nc1)C)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1c(C)c(nc2c1cc(C)cc2)c1c[nH]nc1)C
• InChI: InChI=1S/C21H22N6O2/c1-5-17-26-21(29-27-17)13(4)24-20(28)18-12(3)19(14-9-22-23-10-14)25-16-7-6-11(2)8-15(16)18/h6-10,13H,5H2,1-4H3,(H,22,23)(H,24,28)
• InChIKey: XCZPEWCRBGVUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.889447
• LogD (pH = 7.4): 3.8896194
• Log P: 3.8896255
• Molar Refractivity: 110.7893 cm^3
• Polarizability: 43.054234 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.67
• LOG S: -4.32
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 5