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

• ChemBase ID: 569977
• Molecular Formular: C25H26N4O
• Molecular Mass: 398.50014
• Monoisotopic Mass: 398.21066147
• SMILES: c12c(noc1CCN(C2)Cc1c(n(nc1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1C)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-18-21(15-26-28(18)2)16-29-14-13-23-22(17-29)25(27-30-23)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,24H,13-14,16-17H2,1-2H3
• InChIKey: QHZNSWMDUMDVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4900851
• LogD (pH = 7.4): 3.8576684
• Log P: 4.0047708
• Molar Refractivity: 131.9888 cm^3
• Polarizability: 45.26741 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.39
• LOG S: -5.31
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5