4-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase ID: 577071
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c12c(noc2CCN(C(=O)c2c[nH]nc2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c28-23(18-13-24-25-14-18)27-12-11-20-19(15-27)22(26-29-20)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,13-14,21H,11-12,15H2,(H,24,25)
• InChIKey: IFEVSOIHGROJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 4-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• Synonyms: 3-(diphenylmethyl)-5-(1H-pyrazol-4-ylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9629965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.038095
• LogD (pH = 7.4): 3.0369515
• Log P: 3.038129
• Molar Refractivity: 111.9522 cm^3
• Polarizability: 41.283585 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -5.21
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4