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

• ChemBase ID: 428220
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c12c(noc1CCN(C2)Cc1[nH]nc(c1)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1[nH]nc(c1)CC
• InChI: InChI=1S/C19H22N4O2/c1-3-14-10-15(21-20-14)11-23-8-7-18-17(12-23)19(22-25-18)13-5-4-6-16(9-13)24-2/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: DPIOCCSXQQSZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3927727
• LogD (pH = 7.4): 2.5782444
• Log P: 2.666345
• Molar Refractivity: 97.9635 cm^3
• Polarizability: 37.8657 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -2.21
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 5