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

• ChemBase ID: 480983
• Molecular Formular: C17H15ClF2N4O
• Molecular Mass: 364.7770064
• Monoisotopic Mass: 364.09024524
• SMILES: c12c(noc1CCN(C2)Cc1c(c(n[nH]1)C)Cl)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H15ClF2N4O/c1-9-16(18)14(22-21-9)8-24-5-4-15-11(7-24)17(23-25-15)10-2-3-12(19)13(20)6-10/h2-3,6H,4-5,7-8H2,1H3,(H,21,22)
• InChIKey: CWPQFSYRHKIAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4718285
• LogD (pH = 7.4): 2.9995885
• Log P: 3.0129287
• Molar Refractivity: 92.111 cm^3
• Polarizability: 34.81171 Å^3
• Polar Surface Area: 57.95 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: 2.33
• LOG S: -2.84
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3