{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 453485
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: n1(nc(c(c1)CN(Cc1nocc1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)Cc1ccon1
• InChI: InChI=1S/C23H24N4O/c1-17-9-10-18(2)22(13-17)27-15-20(14-26(3)16-21-11-12-28-25-21)23(24-27)19-7-5-4-6-8-19/h4-13,15H,14,16H2,1-3H3
• InChIKey: SIYBVOKUOYWTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC Traditional name: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• Synonyms: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0185447
• LogD (pH = 7.4): 5.1540117
• Log P: 5.23087
• Molar Refractivity: 113.3414 cm^3
• Polarizability: 44.57719 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.57
• LOG S: -4.77
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6