5-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole

• ChemBase ID: 536573
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(onc(c1)C)C1N(Cc2c(n3nccc3)ccc(c2)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC1c1onc(c1)C)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-14-11-19(25-21-14)18-5-3-9-22(18)13-15-12-16(24-2)6-7-17(15)23-10-4-8-20-23/h4,6-8,10-12,18H,3,5,9,13H2,1-2H3
• InChIKey: LYMKGADMZOUSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• Synonyms: 5-{1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]pyrrolidin-2-yl}-3-methylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.050850574
• LogD (pH = 7.4): 1.7167151
• Log P: 2.448744
• Molar Refractivity: 97.1604 cm^3
• Polarizability: 37.255795 Å^3
• Polar Surface Area: 56.32 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: 1.76
• LOG S: -2.16
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 5