(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methanol

• ChemBase ID: 656376
• Molecular Formular: C18H14N4O4S
• Molecular Mass: 382.39316
• Monoisotopic Mass: 382.07357595
• SMILES: c1(c(cn(n1)Cc1nc(no1)c1cc2c(OCO2)cc1)CO)c1sccc1
• Canonical SMILES: OCc1cn(nc1c1cccs1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14N4O4S/c23-9-12-7-22(20-17(12)15-2-1-5-27-15)8-16-19-18(21-26-16)11-3-4-13-14(6-11)25-10-24-13/h1-7,23H,8-10H2
• InChIKey: NIZQOIXVDPHTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)pyrazol-4-yl)methanol
• Synonyms: [1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-thienyl)-1H-pyrazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 95.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.883004
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9938831
• LogD (pH = 7.4): 2.9938948
• Log P: 2.993895
• Molar Refractivity: 119.1651 cm^3
• Polarizability: 38.44809 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 95.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 2.33
• LOG S: -3.98