5-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-ethyl-4-methyl-1,3-oxazole

• ChemBase ID: 341277
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccc(cc2)Cl)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H19ClN4O2/c1-3-16-21-11(2)18(26-16)19(25)24-9-8-15-14(10-24)17(23-22-15)12-4-6-13(20)7-5-12/h4-7H,3,8-10H2,1-2H3,(H,22,23)
• InChIKey: DUXJSJTVOJNHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
• IUPAC Traditional name: 5-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
• Synonyms: 3-(4-chlorophenyl)-5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.484974
• LogD (pH = 7.4): 2.485066
• Log P: 2.4850671
• Molar Refractivity: 100.3423 cm^3
• Polarizability: 38.536648 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.41
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3