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

• ChemBase ID: 543278
• Molecular Formular: C23H20N4O3
• Molecular Mass: 400.4299
• Monoisotopic Mass: 400.15354052
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H20N4O3/c28-23(29)22-18(12-24-25-22)13-27-11-10-20-19(14-27)21(26-30-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12H,10-11,13-14H2,(H,24,25)(H,28,29)
• InChIKey: CMXFFCZLPVLEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8129568
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.039482
• LogD (pH = 7.4): 0.8001708
• Log P: 1.0411274
• Molar Refractivity: 114.4248 cm^3
• Polarizability: 45.037064 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.19
• LOG S: -3.99
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 5