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

• ChemBase ID: 439629
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1onc(c1)C
• InChI: InChI=1S/C23H24N4O2/c1-17-13-22(29-25-17)16-26(2)14-19-15-27(3)24-23(19)18-9-11-21(12-10-18)28-20-7-5-4-6-8-20/h4-13,15H,14,16H2,1-3H3
• InChIKey: CZTIAOZPMDODOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}amine
• Synonyms: N-methyl-1-(3-methyl-5-isoxazolyl)-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0618985
• LogD (pH = 7.4): 3.68329
• Log P: 4.0162554
• Molar Refractivity: 125.0327 cm^3
• Polarizability: 44.573254 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.0
• LOG S: -4.27
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7