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

• ChemBase ID: 393031
• Molecular Formular: C18H16N4O5
• Molecular Mass: 368.34344
• Monoisotopic Mass: 368.11206963
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N4O5/c23-18(24)17-11(6-19-20-17)7-22-4-3-13-12(8-22)16(21-27-13)10-1-2-14-15(5-10)26-9-25-14/h1-2,5-6H,3-4,7-9H2,(H,19,20)(H,23,24)
• InChIKey: TWWFWCFIEQTADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.816068
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9815908
• LogD (pH = 7.4): -1.2721912
• Log P: -0.9787941
• Molar Refractivity: 95.0555 cm^3
• Polarizability: 36.604473 Å^3
• Polar Surface Area: 113.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.4
• LOG S: -2.23
• Polar Surface Area: 113.71 Å^2
• Rotatable Bonds: 4