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

• ChemBase ID: 703114
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c12c(noc1CCN(C2)Cc1[nH]nc(c1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O3/c1-11-6-13(20-19-11)8-22-5-4-15-14(9-22)18(21-25-15)12-2-3-16-17(7-12)24-10-23-16/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20)
• InChIKey: OZDVYDFIVJLORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5069677
• LogD (pH = 7.4): 1.6650134
• Log P: 1.7467138
• Molar Refractivity: 92.6403 cm^3
• Polarizability: 35.97013 Å^3
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -2.79
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 3