4-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole

• ChemBase ID: 635676
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: c12c(noc1CCN(C2)Cc1c(nn(c1)CC)C)c1ccc(cc1)Cl
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H21ClN4O/c1-3-24-11-15(13(2)21-24)10-23-9-8-18-17(12-23)19(22-25-18)14-4-6-16(20)7-5-14/h4-7,11H,3,8-10,12H2,1-2H3
• InChIKey: QHLDTVVJWXHGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole
• IUPAC Traditional name: 4-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-ethyl-3-methylpyrazole
• Synonyms: 3-(4-chlorophenyl)-5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3837495
• LogD (pH = 7.4): 2.9821892
• Log P: 3.2880077
• Molar Refractivity: 111.7653 cm^3
• Polarizability: 38.969173 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.48
• LOG S: -4.32
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3