{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 629648
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)c1cc(OC)ccc1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1onc(n1)c1cccs1)C
• InChI: InChI=1S/C19H19N5O2S/c1-23(13-18-21-19(22-26-18)17-7-4-8-27-17)11-14-10-20-24(12-14)15-5-3-6-16(9-15)25-2/h3-10,12H,11,13H2,1-2H3
• InChIKey: QBNUPNFPWRGRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.613251
• LogD (pH = 7.4): 3.3830652
• Log P: 3.4110332
• Molar Refractivity: 116.2823 cm^3
• Polarizability: 40.62892 Å^3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.39
• LOG S: -3.31
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 6