5-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole

• ChemBase ID: 519177
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(onc(c1)C)C1N(Cc2cc(Cn3nccc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-15-11-20(26-22-15)18-5-3-9-23(18)13-16-6-7-19(25-2)17(12-16)14-24-10-4-8-21-24/h4,6-8,10-12,18H,3,5,9,13-14H2,1-2H3
• InChIKey: YDSDRNQVWYRRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-(1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• Synonyms: 5-{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidin-2-yl}-3-methylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15694536
• LogD (pH = 7.4): 1.9049069
• Log P: 2.5152588
• Molar Refractivity: 112.3147 cm^3
• Polarizability: 38.345093 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -1.97
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 6